Database Molecules

Data file with small molecules

c ******************************************c liste des molecules tabulees.c ******************************************cc ******************************************c liste des radicaux tabules .c ******************************************c fichier modifie le 26 juin 89 ajout des c dernieres lignescc ajout en novembre 91 de cbrf3 11 272, de fco 13 75c et de fo 13 76cc correction des erreurs dans l'enregistrement 3 c le 28 fevrier 92c verification de la place des differentes valeursc le 3 avril 92c 13 1 1 h(.) hydrogene atome 0 1.0 1.0 2 1.0j73 13 1 2 1 52.100 1 27.40015 5.00 5.00 5.00 5.00 5.00 5.00 5.00 7 j73 13 1 3 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0j73 13 2 1 'br'(.) bromo 0 1.0 1.0 2 1.0j73 13 2 2 1 26.700 1 41.80015 5.00 5.00 5.00 5.10 5.10 5.10 5.30 7 j73 13 2 3 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j73 13 3 1 'cl'(.) chloro 0 1.0 1.0 2 1.0j73 13 3 2 1 28.900 1 39.50015 5.20 5.30 5.40 5.40 5.30 5.30 5.20 7 j73 13 3 3 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j73 13 4 1 f(.) fluoro 0 1.0 1.0 2 1.0j73 13 4 2 1 18.900 1 37.90015 5.40 5.35 5.30 5.20 5.10 5.00 5.00 7 j73 13 4 3 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j73 13 5 1 i(.) iodo 0 1.0 1.0 1 1.0j73 13 5 2 1 25.500 1 43.20015 5.00 5.00 5.00 5.00 5.00 5.00 5.00 7 j73 13 5 3 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0j73 13 7 1 oh(.) hydroxy 0 1.0 1.0 2 1.0j73 13 7 2 1 9.400 1 43.90015 7.20 7.10 7.10 7.10 7.20 7.30 7.90 7 j73 13 7 3 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0j73 13 9 1 nh2(.) amino 0 1.0 1.0 2 2.0j73 13 9 2 1 46.500 1 46.50015 8.00 8.25 8.50 8.80 9.50 10.20 12.50 7 j73 13 9 3 0 0 0 0 0 0 0 0 0 2 0 0 1 0 0 0 0 0 0 0 0 0 0j73 13 12 1 ch3(.) methyle 0 1.0 1.0 2 6.0j73 13 12 2 1 34.300 1 46.40015 8.80 9.70 10.60 11.45 13.20 14.50 16.80 7 j73 13 12 3 0 0 0 1 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0j73 13 13 1 o(.) oxygene atome 0 1.0 1.0 2 1.0j73 13 13 2 1 59.600 1 38.50015 5.20 5.15 5.10 5.05 5.00 5.00 5.00 7 j73 13 13 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0j73 13 14 1 s(.) sulfure atome 0 1.0 1.0 2 1.0j73 13 14 2 1 66.700 1 40.10015 5.70 5.55 5.40 5.30 5.20 5.10 5.10 7 j73 13 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0j73 13 16 1 nf2(.) nf2 radical 0 1.0 1.0 2 1.0j73 13 16 2 1 8.500 1 59.70015 9.80 10.70 11.60 12.00 12.80 13.20 13.60 7 j73 13 16 3 0 0 0 0 0 0 0 2 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0j73 13 17 1 bf2(.) bf2 radical 0 1.0 1.0 2 1.0j73 13 17 2 1-130.000 1 59.00015 9.60 10.35 11.10 11.65 12.80 12.90 13.40 7 j73 13 17 3 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j73 13 18 1 cf3(.) trifluoro 0 1.0 1.0 2 1.0j73 13 18 2 1-111.100 1 63.80015 12.20 13.70 15.20 15.95 17.50 18.20 19.10 7 j73 13 18 3 0 0 0 1 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j73 13 19 1 c'cl'3(.) trichloro 0 1.0 1.0 2 1.0j73 13 19 2 1 18.500 1 70.80015 14.90 16.10 17.30 17.75 18.70 19.10 19.50 7 j73 13 19 3 0 0 0 1 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j73 7 1 1 'al' aluminum 0 1.0 1.0 2 1.0j73 7 1 2 1 0.000 1 6.77015 5.83 6.12 6.43 6.72 7.31 7.00 7.00 7 j73 7 1 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j73 7 2 1 b boron 0 1.0 1.0 2 1.0j73 7 2 2 1 0.000 1 1.40015 2.65 3.45 4.05 4.57 5.35 5.90 6.67 7 j73 7 2 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j73 7 4 1 c carbon (graphite) 0 1.0 1.0 2 1.0j73 7 4 2 1 0.000 1 1.37015 2.08 2.85 3.50 4.03 4.75 5.15 5.76 7 j73 7 4 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j73 7 5 1 'cd' cadmium 0 1.0 1.0 2 1.0j73 7 5 2 1 0.000 1 12.37015 6.23 6.49 6.78 7.10 7.10 7.10 4.97 7 j73 7 5 3 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j73 7 7 1 'cr' chromium 0 1.0 1.0 2 1.0j73 7 7 2 1 0.000 1 5.70015 5.57 6.08 6.40 6.58 6.82 7.54 9.23 7 j73 7 7 3 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j73 7 9 1 'ge' germanium 0 1.0 1.0 2 1.0j73 7 9 2 1 0.000 1 7.43015 5.60 5.94 6.16 6.32 6.56 6.77 7.00 7 j73 7 9 3 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0j73 7 11 1 'hg' mercury 0 1.0 1.0 2 1.0j73 7 11 2 1 0.000 1 18.19015 6.68 6.54 6.48 6.49 4.97 4.97 4.97 7 j73 7 11 3 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0j73 7 15 1 p phosphorus 0 1.0 1.0 2 1.0j73 7 15 2 1 0.000 1 5.46015 4.98 5.37 5.76 6.14 4.34 4.40 4.47 7 j73 7 15 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0j73 7 16 1 'pb' lead 0 1.0 1.0 2 1.0j73 7 16 2 1 0.000 1 15.49015 6.33 6.56 6.79 7.02 7.17 7.03 6.66 7 j73 7 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0j73 7 17 1 s sulfur 0 1.0 1.0 2 1.0j73 7 17 2 1 0.000 1 7.62015 5.41 7.54 8.84 8.34 4.37 4.42 4.48 7 j73 7 17 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0j73 7 18 1 'si' silicon 0 1.0 1.0 2 1.0j73 7 18 2 1 0.000 1 4.53015 4.81 5.34 5.63 5.83 6.11 6.34 6.83 7 j73 7 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0j73 7 19 1 'sn' tin 0 1.0 1.0 2 1.0j73 7 19 2 1 0.000 1 12.29015 6.31 6.94 7.57 7.30 7.30 7.30 7.30 7 j73 7 19 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0j73 7 20 1 'ti' titanium 0 1.0 1.0 2 1.0j73 7 20 2 1 0.000 1 7.33015 5.98 6.36 6.62 6.84 7.18 7.47 8.06 7 j73 7 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0j73 7 21 1 v vanadium 0 1.0 1.0 2 1.0j73 7 21 2 1 0.000 1 7.01015 5.92 6.23 6.43 6.58 6.85 7.30 8.74 7 j73 7 21 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0j73 7 22 1 'zn' zinc 0 1.0 1.0 2 1.0j73 7 22 2 1 0.000 1 9.95015 6.07 6.31 6.55 6.79 7.50 7.50 4.97 7 j73 7 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0j73 7 23 1 w unassigned element 0 1.0 1.0 1 1.0j73 7 23 2 0 0.000 0 0.000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 7 23 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1j73c 8 1 1 'br'f bromine monofluoride 0 1.0 1.0 2 1.0j73 8 1 2 1 -14.000 1 54.70015 7.89 8.25 8.49 8.64 8.82 8.92 9.07 7 j73 8 1 3 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j73 8 2 1 'br'h hydrogen bromide 0 1.0 1.0 2 1.0j73 8 2 2 1 -8.660 1 47.44015 6.97 6.98 7.03 7.12 7.38 7.68 8.25 7 j73 8 2 3 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0j73 8 3 1 'cd'o cadmium oxide 0 1.0 1.0 2 1.0j73 8 3 2 1 -8.530 1 90.000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 8 3 3 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0j73 8 4 1 'cl'h hydrogen chloride 0 1.0 1.0 2 1.0j73 8 4 2 1 -22.060 1 44.64015 6.96 6.97 7.00 7.07 7.29 7.56 8.14 7 j73 8 4 3 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0j73 8 5 1 'cl'f chlorine monofluoride 0 1.0 1.0 2 1.0j73 8 5 2 1 -12.140 1 56.06015 7.68 8.07 8.33 8.51 8.73 8.85 9.01 7 j73 8 5 3 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j73 8 6 1 fh hydrogen fluoride 0 1.0 1.0 2 1.0j73 8 6 2 1 -64.800 1 41.51015 6.96 6.97 6.97 6.99 7.06 7.21 7.71 7 j73 8 6 3 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0j73 8 7 1 fi iodine monofluoride 0 1.0 1.0 2 1.0j73 8 7 2 1 -13.860 1 56.45015 8.03 8.38 8.60 8.74 8.92 9.02 9.19 7 j73 8 7 3 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0j73 8 8 1 'ge'o germanium monoxide 0 1.0 1.0 2 1.0j73 8 8 2 1 -11.040 1 53.580 1 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 8 8 3 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0j73 8 9 1 hi hydrogen iodide 0 1.0 1.0 1 1.0j73 8 9 2 1 6.300 1 49.35015 6.97 7.01 7.11 7.25 7.60 7.92 8.46 7 j73 8 9 3 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0j73 8 10 1 'hg'o mercury monoxide 0 1.0 1.0 1 1.0j73 8 10 2 1 9.996 1 57.18315 7.87 8.24 8.47 8.62 8.80 8.90 9.03 7 j73 8 10 3 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0j73 8 11 1 no nitric oxide 0 1.0 1.0 1 1.0j73 8 11 2 1 21.580 1 50.35015 7.13 7.16 7.29 7.47 7.83 8.12 8.55 7 j73 8 11 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0j73 8 12 1 n'si' silicon nitride 0 1.0 1.0 1 1.0j73 8 12 2 1 89.000 1 51.79015 7.22 7.54 7.84 8.09 8.42 8.66 9.25 7 j73 8 12 3 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0j73 8 13 1 o'pb' lead monoxide 0 1.0 1.0 1 1.0j73 8 13 2 1 11.480 1 57.35015 7.78 8.16 8.40 8.56 8.75 8.85 8.98 7 j73 8 13 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0j73 8 14 1 'si'o silicone monoxide 0 1.0 1.0 1 1.0j73 8 14 2 1 -24.000 1 50.54015 7.15 7.44 7.74 7.98 8.33 8.54 8.79 7 j73 8 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0j73 8 15 1 'ti'o titanium monoxide 0 1.0 1.0 1 1.0j73 8 15 2 1 3.750 1 56.00015 7.82 8.13 8.37 8.56 8.80 8.93 9.08 7 j73 8 15 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0j73 8 16 1 'zn'o zinc monoxide 0 1.0 1.0 2 1.0j73 8 16 2 1 -29.500 1 56.000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 8 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0j73 8 17 1 s'si' silicon monosulfide 0 1.0 1.0 1 1.0j73 8 17 2 1 16.930 1 53.43015 5.66 5.55 5.44 5.34 5.21 5.14 5.06 7 j73 8 17 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0j73 8 19 1 ww dummy compound 0 1.0 1.0 1 1.0j73 8 19 2 5 -0.001 5 0.001 5 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0 s73 8 19 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j73c 9 1 1 'al''cl'o aluminum oxide chloride 0 1.0 1.0 2 1.0j73 9 1 2 1 -83.200 1 59.47015 11.99 12.94 13.51 13.88 14.29 14.50 14.72 7 j73 9 1 3 1 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0j73 9 2 1 'al'fo aluminum oxide fluoride 0 1.0 1.0 2 1.0j73 9 2 2 1-140.200 1 55.99015 10.72 12.02 12.85 13.38 13.99 14.30 14.63 7 j73 9 2 3 1 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0j73 9 4 1 b'br'o boron oxide bromide 0 1.0 1.0 2 1.0j73 9 4 2 1 -60.000 1 59.46015 11.21 11.97 12.50 12.91 13.51 13.89 14.39 7 j73 9 4 3 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0j73 9 5 1 b'cl'o boron oxide chloride 0 1.0 1.0 2 1.0j73 9 5 2 1 -75.600 1 56.72015 10.79 11.64 12.24 12.70 13.36 13.79 14.34 7 j73 9 5 3 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0j73 9 6 1 bfo boron oxide fluoride 0 1.0 1.0 2 1.0j73 9 6 2 1-144.000 1 53.70015 9.82 10.79 11.54 12.13 12.98 13.51 14.20 7 j73 9 6 3 0 1 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0j73 9 7 1 bo2 boron dioxide 0 1.0 1.0 2 2.0j73 9 7 2 1 -68.000 1 54.90015 10.36 11.35 12.14 12.73 13.50 13.94 14.44 7 j73 9 7 3 0 1 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0j73 9 8 1 'br'ho hypobromous acid 0 1.0 1.0 2 1.0j73 9 8 2 1 -19.000 1 59.200 1 9.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 9 8 3 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0j73 9 9 1 'br'no nitrosyl bromide 0 1.0 1.0 1 1.0j73 9 9 2 1 19.600 1 65.300 5 10.90 0.00 11.80 0.00 12.60 13.00 13.40 7 j73 9 9 3 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0j73 9 13 1 'cd'f2 cadmium difluoride 0 1.0 1.0 2 2.0j73 9 13 2 1-113.400 0 0.000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 9 13 3 0 0 0 0 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j73 9 14 1 'cl'ho hypochlorous acid 0 1.0 1.0 2 1.0j73 9 14 2 1 -22.000 1 56.50015 8.90 9.60 10.10 10.60 11.10 11.60 12.40 7 j73 9 14 3 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0j73 9 15 1 'cl'no nitrosyl chloride 0 1.0 1.0 1 1.0j73 9 15 2 1 12.400 1 62.50015 10.70 11.20 11.80 12.10 12.80 13.30 13.90 7 j73 9 15 3 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0j73 9 22 1 fho hypofluorous acid 0 1.0 1.0 1 1.0j73 9 22 2 1 -30.000 1 53.95015 8.34 8.88 9.42 9.90 10.67 11.25 12.23 7 j73 9 22 3 0 0 0 0 0 0 0 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0j73 9 23 1 fno nitrosyl fluoride 0 1.0 1.0 2 1.0j73 9 23 2 1 -15.700 1 59.27015 9.90 10.65 11.23 11.69 12.35 12.78 13.34 7 j73 9 23 3 0 0 0 0 0 0 0 1 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0j73 9 24 1 fo'ti' titanium oxide fluoride 0 1.0 1.0 2 1.0j73 9 24 2 1-103.500 1 59.89015 11.61 12.62 13.27 13.69 14.17 14.42 14.68 7 j73 9 24 3 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0j73 9 31 1 'ge'o2 germanium dioxide 0 1.0 1.0 2 2.0j73 9 31 2 1-122.000 0 0.000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 9 31 3 0 0 0 0 0 0 0 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0j73 9 34 1 'hg'i2 mercury diiodide 0 1.0 1.0 2 2.0j73 9 34 2 1 -3.860 1 80.33015 14.61 14.74 14.80 14.83 14.86 14.88 14.89 7 j73 9 34 3 0 0 0 0 0 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0j73 9 37 1 no2 nitrogen dioxide 0 1.0 1.0 1 2.0j73 9 37 2 1 7.900 1 57.30015 8.80 9.62 10.30 11.00 11.90 12.50 13.20 7 j73 9 37 3 0 0 0 0 0 0 0 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0j73 9 40 1 po2 phosphorus dioxide 0 1.0 1.0 2 2.0j73 9 40 2 1 -71.000 1 60.60015 9.92 10.91 11.66 12.19 12.84 13.19 13.57 7 j73 9 40 3 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0j73 9 41 1 so2 sulfur dioxide 0 1.0 1.0 2 2.0j73 9 41 2 1 -70.900 1 59.30015 9.50 10.30 11.10 11.60 12.50 13.00 13.60 7 j73 9 41 3 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 1 0 0 0 0 0 0j73 9 42 1 'si'o2 silicone dioxide 0 1.0 1.0 2 2.0j73 9 42 2 1 -76.000 1 54.700 5 10.70 0.00 12.40 0.00 13.70 14.10 14.50 7 j73 9 42 3 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 1 0 0 0 0 0j73 9 44 1 'ti'o2 titanium dioxide 0 1.0 1.0 2 2.0j73 9 44 2 1 -62.000 1 56.21315 10.86 11.82 12.55 13.08 13.75 14.12 14.53 7 j73 9 44 3 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 1 0 0 0j73 9 46 1 'br'cn cyanogen bromide 0 1.0 1.0 1 1.0j73 9 46 2 1 43.300 1 59.300 5 11.20 0.00 12.40 0.00 13.20 13.60 14.20 7 j73 9 46 3 0 0 1 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0j73 9 47 1 'cl'cn cyanogen chloride 0 1.0 1.0 1 1.0j73 9 47 2 1 33.000 1 56.500 5 10.80 0.00 12.20 0.00 13.20 13.60 14.20 7 j73 9 47 3 0 0 0 1 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0j73 9 48 1 fcn cyanogen fluoride 0 1.0 1.0 2 1.0j73 9 48 2 1 -3.000 1 53.670 1 10.10 0.00 11.60 12.80 13.30 14.10 0.00 0 j73 9 48 3 0 0 0 1 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0j73 9 49 1 hcn hydrogen cyanide 0 1.0 1.0 1 1.0j73 9 49 2 1 31.200 1 48.21015 8.61 9.42 10.04 10.56 11.45 12.18 13.48 7 j73 9 49 3 0 0 0 1 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0j73 9 55 1 'cl'o2 chlorine dioxine 0 1.0 2.0 1 1.0s73 9 55 2 1 25.00 1 61.40915 10.06 10.99 11.70 12.21 12.85 13.19 13.57 7 s73 9 55 3 0 0 0 0 0 1 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0s73 10 1 1 'al'bo2 aluminum boron dioxide 0 1.0 1.0 2 1.0j73 10 1 2 1-129.400 1 64.40015 12.66 14.29 15.44 16.29 17.43 18.13 18.99 7 j73 10 1 3 1 1 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0j73 10 2 1 'al''br'3 aluminum tribromide 0 1.0 1.0 2 3.0j73 10 2 2 1-101.100 1 84.50015 18.48 19.04 19.32 19.48 19.65 19.73 19.81 7 j73 10 2 3 1 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j73 10 3 1 'al''cl'3 aluminum trichloride 0 1.0 1.0 2 3.0j73 10 3 2 1-139.700 1 74.600 5 17.00 0.00 18.60 0.00 19.40 19.50 19.70 7 j73 10 3 3 1 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j73 10 4 1 'al'f3 aluminum trifluoride 0 1.0 1.0 2 3.0j73 10 4 2 1-290.000 1 66.200 5 15.00 0.00 17.40 0.00 18.70 19.10 19.50 7 j73 10 4 3 1 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j73 10 5 1 'al'i3 aluminum triiodide 0 1.0 1.0 2 3.0j73 10 5 2 1 -49.600 0 0.000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 10 5 3 1 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0j73 10 7 1 b'br'3 boron tribromide 0 1.0 1.0 2 3.0j73 10 7 2 1 -48.800 1 77.49015 16.22 17.36 18.08 18.55 19.07 19.34 19.63 7 j73 10 7 3 0 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j73 10 8 1 b'cl'3 boron trichloride 0 1.0 1.0 2 3.0j73 10 8 2 1 -96.300 1 69.300 5 14.90 0.00 17.30 0.00 18.70 19.10 19.50 7 j73 10 8 3 0 1 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j73 10 9 1 bf2o boron oxide difluoride 0 1.0 1.0 2 2.0j73 10 9 2 1-200.000 1 64.00015 12.04 13.90 15.31 16.33 17.62 18.34 19.14 7 j73 10 9 3 0 1 0 0 0 0 0 2 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0j73 10 10 1 bf3 boron trifluoride 0 1.0 1.0 2 6.0j73 10 10 2 1-271.700 1 60.700 5 12.10 0.00 15.00 0.00 17.30 18.10 19.00 7 j73 10 10 3 0 1 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j73 10 11 1 bho2 metaboric acid 0 1.0 1.0 2 1.0j73 10 11 2 1-134.300 1 57.350 1 10.10 0.00 0.00 12.50 14.90 15.90 17.50 7 j73 10 11 3 0 1 0 0 0 0 0 0 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0j73 10 12 1 co'br'2 carbonyl dibromide 0 1.0 1.0 1 1.0s73 10 12 2 1 -23.600 1 73.820 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 s73 10 12 3 0 0 2 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0s73 10 14 1 'br'f3 bromine trifluoride 0 1.0 1.0 2 6.0j73 10 14 2 1 -61.100 1 69.870 5 12.10 0.00 15.00 0.00 17.30 18.10 19.10 7 j73 10 14 3 0 0 1 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j73 10 17 1 'cl'f3 chlorine trifluoride 0 1.0 1.0 2 3.0j73 10 17 2 1 -38.000 1 67.300 5 15.30 0.00 17.80 0.00 19.00 19.30 19.60 7 j73 10 17 3 0 0 0 0 0 1 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j73 10 18 1 no2'cl' nitryl chloride 1 1.0 1.0 1 2.0j73l 'no2'/'cl' 10 18 2 1 2.900 1 65.000 5 12.70 0.00 15.40 0.00 17.50 18.20 19.10 7 j73 10 18 3 0 0 0 0 0 1 0 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0j73 10 28 1 f2s2 disulfur difluoride 1 1.0 1.0 2 2.0j73l f/s/s/f 10 28 2 1 -54.500 1 69.30015 15.33 16.83 17.74 18.31 18.94 19.26 0.00 3 j73 10 28 3 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0j73 10 37 1 nh3 ammonia 0 1.0 1.0 2 3.0j73 10 37 2 1 -10.970 1 46.03015 8.18 8.50 8.89 9.31 10.16 10.94 12.30 7 j73 10 37 3 0 0 0 0 0 0 0 0 0 3 0 0 1 0 0 0 0 0 0 0 0 0 0j73 10 38 1 ph3 phosphine 0 1.0 1.0 1 3.0j73 10 38 2 1 1.300 1 50.20015 8.89 9.99 11.11 12.17 13.99 15.37 17.41 7 j73 10 38 3 0 0 0 0 0 0 0 0 0 3 0 0 0 0 1 0 0 0 0 0 0 0 0j73 10 41 1 co'cl'2 carbonyl dichloride 0 1.0 1.0 2 2.0j73 10 41 2 1 -52.800 1 67.82015 13.80 15.29 16.28 16.99 17.92 18.47 19.14 7 j73 10 41 3 0 0 0 1 0 2 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0j73 10 42 1 cs'cl'2 thiophosgene 0 1.0 1.0 1 2.0j73 10 42 2 1 8.400 1 70.84015 15.34 16.61 17.51 18.10 18.78 19.14 0.00 3 j73 10 42 3 0 0 0 1 0 2 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0j73 10 43 1 cof2 carbonyl difluoride 0 1.0 1.0 2 2.0j73 10 43 2 1-151.700 1 61.85015 11.33 13.09 14.46 15.51 16.93 17.79 18.83 7 j73 10 43 3 0 0 0 1 0 0 0 2 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0j73 10 44 1 chfo formyl fluoride 0 1.0 1.0 2 1.0j73 10 44 2 1 -90.000 1 58.96015 9.69 11.08 12.35 13.43 15.08 16.22 17.85 7 j73 10 44 3 0 0 0 1 0 0 0 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0j73 10 45 1 chno isocyanic acid 1 1.0 1.0 1 1.0j73l nh//co 10 45 2 1 -24.304 1 56.978 5 10.70 0.00 13.10 0.00 15.20 16.10 17.60 7 j73 10 45 3 0 0 0 1 0 0 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0j73 10 46 1 chno cyanic acid 1 1.0 1.0 1 1.0j73l oh/cn 10 46 2 1 -24.000 1 57.000 1 10.70 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 10 46 3 0 0 0 1 0 0 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0j73 10 47 1 ch2o formaldehyde 0 1.0 1.0 1 2.0j73 10 47 2 1 -27.700 1 52.26015 8.48 9.39 10.46 11.52 13.38 14.82 17.01 7 j73 10 47 3 0 0 0 1 0 0 0 0 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0j73 11 1 1 'al'b3h12 aluminum borohydride 0 1.027.0 1 1.0j73 11 1 2 1 3.000 1 91.000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 11 1 3 1 3 0 0 0 0 0 0 0 12 0 0 0 0 0 0 0 0 0 0 0 0 0j73 11 6 1 bf2ho boron hydroxide difluoride 0 1.0 1.0 2 1.0j73 11 6 2 1-259.000 1 64.31015 12.47 14.70 16.58 18.07 20.15 21.49 23.34 7 j73 11 6 3 0 1 0 0 0 0 0 2 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0j73 11 7 1 bh3f3p trifluorophosphine borane 0 1.0 6.0 2 1.0j73 11 7 2 1-204.100 0 0.000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 11 7 3 0 1 0 0 0 0 0 3 0 3 0 0 0 0 1 0 0 0 0 0 0 0 0j73 11 8 1 bh3o3 boric acid 0 1.0 1.0 1 1.0j73 11 8 2 1-237.160 1 70.54015 15.67 18.37 20.64 22.47 25.22 27.20 30.30 7 j73 11 8 3 0 1 0 0 0 0 0 0 0 3 0 0 0 3 0 0 0 0 0 0 0 0 0j73 11 20 1 'br'f5 bromine pentafluoride 0 1.0 1.0 2 1.0j73 11 20 2 1-102.500 1 77.34015 24.30 27.00 28.52 29.44 30.42 30.90 31.39 7 j73 11 20 3 0 0 1 0 0 0 0 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j73 11 29 1 'cl'f5 chlorine pentafluoride 0 1.0 1.0 2 1.0j73 11 29 2 1 -57.000 1 74.42015 23.30 26.30 28.01 29.06 30.19 30.75 31.32 7 j73 11 29 3 0 0 0 0 0 1 0 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j73 11 30 1 'cl'ho4 perchloric acid 0 1.0 1.0 1 3.0j73 11 30 2 1 1.250 1 70.800 1 17.50 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 11 30 3 0 0 0 0 0 1 0 0 0 1 0 0 0 4 0 0 0 0 0 0 0 0 0j73 11 31 1 'cl'h3'si' chlorosilane 0 1.0 1.0 2 3.0j73 11 31 2 1 -48.000 1 59.90015 12.24 14.49 16.26 17.69 19.87 21.38 23.47 7 j73 11 31 3 0 0 0 0 0 1 0 0 0 3 0 0 0 0 0 0 0 1 0 0 0 0 0j73 11 39 1 fh3'si' fluorosilane 0 1.0 1.0 2 3.0j73 11 39 2 1-105.000 1 57.04015 11.38 13.73 15.65 17.21 19.56 21.17 23.37 7 j73 11 39 3 0 0 0 0 0 0 0 1 0 3 0 0 0 0 0 0 0 1 0 0 0 0 0j73 11 53 1 'ge'i4 germanium tetraiodide 0 1.0 1.0 212.0j73 11 53 2 1 -13.600 1 102.490 1 24.89 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 11 53 3 0 0 0 0 0 0 0 0 1 0 0 4 0 0 0 0 0 0 0 0 0 0 0j73 11 58 1 'si'h4 silane 0 1.0 1.0 112.0j73 11 58 2 1 7.300 1 48.79015 10.27 12.30 14.14 15.75 18.34 20.21 22.82 7 j73 11 58 3 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 1 0 0 0 0 0j73 11 59 1 'pb'i4 lead tetraiodide 0 1.0 1.0 212.0j73 11 59 2 1 -0.400 1 111.40015 25.41 25.60 25.68 25.73 25.77 25.80 25.82 7 j73 11 59 3 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 1 0 0 0 0 0 0 0j73 11 60 1 'ti'i4 titanium tetraiodide 0 1.0 1.0 212.0j73 11 60 2 1 -68.600 1 103.48015 24.93 25.31 25.50 25.60 25.70 25.75 25.80 7 j73 11 60 3 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 1 0 0 0j73 11 64 1 c'br'4 carbon tetrabromide 0 1.0 1.0 112.0j73 11 64 2 1 12.000 1 85.56015 21.83 23.20 24.01 24.51 25.05 25.32 25.60 7 j73 11 64 3 0 0 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j73 11 65 1 c'cl'2f2 dichlorodifluoromethane 0 1.0 1.0 2 2.0j73 11 65 2 1-115.000 1 71.900 5 17.30 0.00 21.30 0.00 23.70 24.40 25.20 7 j73 11 65 3 0 0 0 1 0 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j73 11 66 1 'sn''cl'4 tin tetrachloride 0 1.0 1.0 212.0j73 11 66 2 1-121.615 1 87.215 1 23.53 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 11 66 3 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0j73 11 67 1 c'cl'4 carbon tetrachloride 0 1.0 1.0 212.0j73 11 67 2 1 -24.000 1 74.12015 20.08 22.04 23.28 24.07 25.00 25.52 25.78 7 j73 11 67 3 0 0 0 1 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j73 11 68 1 c4h12'sn' tetramethyltin 1 1.081.0 112.0j73l 'sn'(ch3)4 11 68 2 1 -13.600 1 96.110 1 33.34 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 11 68 3 0 0 0 4 0 0 0 0 0 12 0 0 0 0 0 0 0 0 1 0 0 0 0j73 11 69 1 cf4 carbon tetrafluoride 0 1.0 1.0 212.0j73 11 69 2 1-223.000 1 62.500 6 14.17 17.57 20.72 23.44 27.76 30.98 0.00 0 j73 11 69 3 0 0 0 1 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j73 11 71 1 ch'cl'3 chloroform 0 1.0 1.0 1 3.0j73 11 71 2 1 -25.000 1 70.700 5 15.70 0.00 19.40 0.00 21.90 22.90 24.20 7 j73 11 71 3 0 0 0 1 0 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0j73 11 72 1 chf3 fluoroform 0 1.0 1.0 2 3.0j73 11 72 2 1-166.800 1 62.000 5 12.20 0.00 16.60 0.00 20.30 21.70 23.60 7 j73 11 72 3 0 0 0 1 0 0 0 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0j73 11 74 1 ch2n2 diazomethane 1 1.0 1.0 1 2.0j73l ch2//n//n 11 74 2 1 71.000 1 58.00015 12.60 14.14 15.60 16.86 18.70 20.20 22.05 7 j73 11 74 3 0 0 0 1 0 0 0 0 0 2 0 0 2 0 0 0 0 0 0 0 0 0 0j73 11 75 1 ch2o2 formic acid 1 1.0 1.0 2 1.0j73l coh/oh 11 75 2 1 -90.490 1 59.45015 10.84 12.85 14.62 16.02 18.35 19.95 22.67 7 j73 11 75 3 0 0 0 1 0 0 0 0 0 2 0 0 0 2 0 0 0 0 0 0 0 0 0j73 11 77 1 ch3no2 methyl nitrite 1 1.0 3.0 1 1.0j73l ch3/o/no 11 77 2 1 -15.300 1 67.95015 15.33 18.21 20.90 23.23 26.93 29.67 33.82 7 j73 11 77 3 0 0 0 1 0 0 0 0 0 3 0 0 1 2 0 0 0 0 0 0 0 0 0j73 11 78 1 ch3no2 nitromethane 1 1.0 6.0 1 1.0j73l ch3/'no2' 11 78 2 1 -17.860 1 65.73015 13.72 16.79 19.55 21.90 25.55 28.19 32.15 7 j73 11 78 3 0 0 0 1 0 0 0 0 0 3 0 0 1 2 0 0 0 0 0 0 0 0 0j73 11 80 1 ch4 methane 0 1.0 1.0 212.0j73 11 80 2 1 -17.890 1 44.52015 8.55 9.71 11.12 12.55 15.18 17.40 20.53 7 j73 11 80 3 0 0 0 1 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0j73 11 81 1 ch4n2o urea 1 1.0 1.0 1 2.0j73l nh2/co/nh2 11 81 2 1 -58.700 1 72.500 1 22.31 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 11 81 3 0 0 0 1 0 0 0 0 0 4 0 0 2 1 0 0 0 0 0 0 0 0 0j73 11 83 1 ch4o2 methyl hydroperoxide 1 2.0 3.0 1 1.0j73l ch3/o/oh 11 83 2 1 -31.300 1 67.50015 15.59 18.03 20.34 22.31 25.42 27.75 31.45 7 j73 11 83 3 0 0 0 1 0 0 0 0 0 4 0 0 0 2 0 0 0 0 0 0 0 0 0j73 11 84 1 ch6n2 methyl hydrazine 1 1.0 3.0 1 1.0j73l ch3/nh/nh2 11 84 2 1 22.600 1 66.60015 17.00 20.44 23.73 26.62 31.30 34.85 40.39 7 j73 11 84 3 0 0 0 1 0 0 0 0 0 6 0 0 2 0 0 0 0 0 0 0 0 0 0j73 11 88 1 c2h2o ketene 1 1.0 1.0 1 2.0j73l ch2//co 11 88 2 1 -11.400 1 57.79015 12.41 14.22 15.68 16.89 18.80 20.25 22.57 7 j73 11 88 3 0 0 0 2 0 0 0 0 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0j73 11 89 1 c2h3'cl'o acetyl chloride 1 1.0 3.0 1 1.0j73l ch3/co'cl' 11 89 2 1 -58.300 1 70.47015 16.26 18.86 21.19 23.18 26.30 28.60 31.85 7 j73 11 89 3 0 0 0 2 0 1 0 0 0 3 0 0 0 1 0 0 0 0 0 0 0 0 0j73 11 90 1 c2h3n acetonitrile 1 1.0 1.0 1 3.0j73l ch3/cn 11 90 2 1 22.700 1 58.70015 12.52 14.62 16.59 18.35 21.26 23.50 26.80 7 j73 11 90 3 0 0 0 2 0 0 0 0 0 3 0 0 1 0 0 0 0 0 0 0 0 0 0j73 11 92 1 c2h4'cl'2 1,1-dichloroethane 1 1.0 3.0 1 1.0j73l ch'cl'2/ch3 11 92 2 1 -31.050 1 72.89015 18.29 21.85 24.82 27.24 30.85 33.45 37.55 7 j73 11 92 3 0 0 0 2 0 2 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0j73 11 93 1 c2h4o acetaldehyde 1 1.0 3.0 1 1.0j73l ch3/coh 11 93 2 1 -39.760 1 63.150 5 13.20 0.00 18.20 0.00 24.20 27.00 0.00 3 j73 11 93 3 0 0 0 2 0 0 0 0 0 4 0 0 0 1 0 0 0 0 0 0 0 0 0j73 11 95 1 c2h4o2 acetic acid 1 1.0 3.0 1 1.0j73l ch3/co/oh 11 95 2 1-103.930 1 67.52015 15.97 19.52 22.60 25.15 29.08 31.99 36.54 7 j73 11 95 3 0 0 0 2 0 0 0 0 0 4 0 0 0 2 0 0 0 0 0 0 0 0 0j73 11 96 1 c2h4o2 methyl formate 1 1.0 3.0 1 1.0j73l coh/o/ch3 11 96 2 1 -83.600 1 72.00015 16.00 19.50 22.60 25.20 29.10 32.00 36.93 7 j73 11 96 3 0 0 0 2 0 0 0 0 0 4 0 0 0 2 0 0 0 0 0 0 0 0 0j73 11 98 1 c2h5no acetamide 1 1.0 3.0 1 1.0j73l ch3/co/nh2 11 98 2 1 -61.900 1 74.00015 18.08 21.62 24.89 27.73 32.26 35.63 40.78 7 j73 11 98 3 0 0 0 2 0 0 0 0 0 5 0 0 1 1 0 0 0 0 0 0 0 0 0j73 11 99 1 c2h5no2 nitroethane 1 1.0 6.0 1 1.0j73l ch3/ch2'no2' 11 99 2 1 -24.200 1 75.39015 18.94 23.61 27.80 31.33 36.82 40.79 46.75 7 j73 11 99 3 0 0 0 2 0 0 0 0 0 5 0 0 1 2 0 0 0 0 0 0 0 0 0j73 11 100 1 c2h5no3 ethyl nitrate 1 1.0 3.0 1 1.0j73l ch3/ch2'no3' 11 100 2 1 -36.800 1 83.25015 23.65 28.62 33.11 36.89 42.72 46.90 53.15 7 j73 11 100 3 0 0 0 2 0 0 0 0 0 5 0 0 1 3 0 0 0 0 0 0 0 0 0j73 11 103 1 c2h6o ethanol 1 1.0 3.0 1 1.0j73l ch3/ch2/oh 11 103 2 1 -56.120 1 67.54015 15.71 19.36 22.77 25.69 30.33 33.83 39.30 7 j73 11 103 3 0 0 0 2 0 0 0 0 0 6 0 0 0 1 0 0 0 0 0 0 0 0 0j73 11 104 1 c2h6o dimethyl ether (methyl ether) 1 1.0 9.0 1 2.0j73l ch3/o/ch3 11 104 2 1 -43.990 1 63.83015 15.79 19.02 22.23 25.16 30.04 33.79 39.06 7 j73 11 104 3 0 0 0 2 0 0 0 0 0 6 0 0 0 1 0 0 0 0 0 0 0 0 0j73 11 105 1 c2h6os dimethyl sulfoxide 1 1.0 9.0 1 2.0j73l so(ch3)2 11 105 2 1 -34.600 1 73.200 1 21.26 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 11 105 3 0 0 0 2 0 0 0 0 0 6 0 0 0 1 0 0 1 0 0 0 0 0 0j73 11 106 1 c2h6o2s dimethyl sulfone 1 1.0 9.0 1 1.0j73l ch3/'so2'/ch3 11 106 2 1 -89.100 1 74.500 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 11 106 3 0 0 0 2 0 0 0 0 0 6 0 0 0 2 0 0 1 0 0 0 0 0 0j73 11 107 1 c2h7n ethylamine 1 1.0 3.0 1 1.0j73l ch3/ch2/nh2 11 107 2 1 -11.000 1 68.08015 17.44 21.65 25.44 28.68 33.89 37.88 44.25 7 j73 11 107 3 0 0 0 2 0 0 0 0 0 7 0 0 1 0 0 0 0 0 0 0 0 0 0j73 11 108 1 c3h3n3 s-triazine (1,3,5) 1 1.0 1.0 1 6.0j73l c(#1)h/n//ch/n//ch/n//1 11 108 2 1 51.900 1 122.200 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 11 108 3 0 0 0 3 0 0 0 0 0 3 0 0 3 0 0 0 0 0 0 0 0 0 0j73 11 109 1 c3h4 allene 1 1.0 1.0 1 4.0j73l ch2//c//ch2 11 109 2 1 45.920 1 58.30015 14.16 17.21 19.82 22.00 25.42 28.00 32.10 7 j73 11 109 3 0 0 0 3 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0j73 11 110 1 c3h4 cyclopropene 1 1.0 1.0 1 2.0j73l c(#1)h//ch/ch2/1 11 110 2 1 66.000 1 58.38015 14.23 17.23 19.90 22.16 25.71 28.34 32.35 7 j73 11 110 3 0 0 0 3 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0j73 11 111 1 c3h4 propyne 1 1.0 1.0 1 3.0j73l ch///c/ch3 11 111 2 1 44.320 1 59.30015 14.55 17.33 19.74 21.80 25.14 27.71 31.87 7 j73 11 111 3 0 0 0 3 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0j73 11 112 1 c3h4o2 acrylic acid 1 1.0 1.0 1 1.0j73l ch2//ch/co/oh 11 112 2 1 -80.360 1 75.29015 18.67 22.94 26.56 29.50 33.93 37.12 42.22 7 j73 11 112 3 0 0 0 3 0 0 0 0 0 4 0 0 0 2 0 0 0 0 0 0 0 0 0j73 11 114 1 c3h6 propylene (propene) 1 1.0 3.0 1 1.0j73l ch2//ch/ch3 11 114 2 1 4.880 1 63.80015 15.34 19.10 22.62 25.70 30.68 34.46 40.34 7 j73 11 114 3 0 0 0 3 0 0 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0j73 11 115 1 c3h6o acetone 1 1.0 9.0 1 2.0j73l ch3/co/ch3 11 115 2 1 -52.000 1 70.49015 17.97 22.00 25.89 29.34 34.93 39.15 45.23 7 j73 11 115 3 0 0 0 3 0 0 0 0 0 6 0 0 0 1 0 0 0 0 0 0 0 0 0j73 11 116 1 c3h6o allyl alcohol 1 1.0 1.0 1 1.0j73l ch2//ch/ch2/oh 11 116 2 1 -31.550 1 73.51015 18.25 22.81 26.79 30.11 35.28 39.06 45.20 7 j73 11 116 3 0 0 0 3 0 0 0 0 0 6 0 0 0 1 0 0 0 0 0 0 0 0 0j73 11 117 1 c3h6o propylene oxide 1 2.0 3.0 1 1.0j73l c(#1)(ch3)h/ch2/o/1 11 117 2 1 -22.170 1 68.53015 17.38 22.16 24.46 30.07 35.68 39.79 46.04 7 j73 11 117 3 0 0 0 3 0 0 0 0 0 6 0 0 0 1 0 0 0 0 0 0 0 0 0j73 11 118 1 c3h6o2 methyl acetate 1 1.0 9.0 1 1.0j73l ch3/co/o/ch3 11 118 2 1 -97.900 1 79.80015 22.92 27.23 31.25 34.72 40.19 44.23 50.38 7 j73 11 118 3 0 0 0 3 0 0 0 0 0 6 0 0 0 2 0 0 0 0 0 0 0 0 0j73 11 119 1 c3h7i n-iodopropane 1 1.0 3.0 1 1.0j73l ch2i/ch2/ch3 11 119 2 1 -7.300 1 80.32015 21.56 26.27 30.52 34.11 39.80 44.03 50.62 7 j73 11 119 3 0 0 0 3 0 0 0 0 0 7 0 1 0 0 0 0 0 0 0 0 0 0 0j73 11 120 1 c3h7no2 n-nitropropane 1 1.0 6.0 1 1.0j73l ch2'no2'/ch2/ch3 11 120 2 1 -29.800 1 85.00015 24.60 30.70 36.18 40.80 47.95 53.13 60.91 7 j73 11 120 3 0 0 0 3 0 0 0 0 0 7 0 0 1 2 0 0 0 0 0 0 0 0 0j73 11 121 1 c3h7no2 iso-nitropropane 1 1.018.0 1 1.0j73l ch3/ch'no2'/ch3 11 121 2 1 -33.500 1 83.10015 25.70 30.80 35.62 40.02 47.84 54.44 65.71 7 j73 11 121 3 0 0 0 3 0 0 0 0 0 7 0 0 1 2 0 0 0 0 0 0 0 0 0j73 11 122 1 c3h7no3 n-propyl nitrate 1 1.0 3.0 1 1.0j73l ch2'no3'/ch2/ch3 11 122 2 1 -41.600 1 92.10015 29.10 35.79 41.63 46.49 53.87 59.08 67.32 7 j73 11 122 3 0 0 0 3 0 0 0 0 0 7 0 0 1 3 0 0 0 0 0 0 0 0 0j73 11 123 1 c3h7no3 isopropyl nitrate 1 1.0 9.0 1 1.0j73l ch3/ch'no3'/ch3 11 123 2 1 -45.650 1 89.20015 29.31 35.81 41.66 46.58 54.12 59.53 67.58 7 j73 11 123 3 0 0 0 3 0 0 0 0 0 7 0 0 1 3 0 0 0 0 0 0 0 0 0j73 11 124 1 c3h8 propane 1 1.0 9.0 1 2.0j73l ch3/ch2/ch3 11 124 2 1 -24.820 1 64.51015 17.66 22.54 27.02 30.88 37.08 41.83 49.26 7 j73 11 124 3 0 0 0 3 0 0 0 0 0 8 0 0 0 0 0 0 0 0 0 0 0 0j73 11 125 1 c3h8o isopropyl alcohol 1 1.0 9.0 1 1.0j73l ch3/ch(oh)/ch3 11 125 2 1 -65.150 1 74.07015 21.31 26.78 31.89 35.76 42.13 46.82 54.42 7 j73 11 125 3 0 0 0 3 0 0 0 0 0 8 0 0 0 1 0 0 0 0 0 0 0 0 0j73 11 126 1 c3h8o n-propyl alcohol 1 1.0 3.0 1 1.0j73l ch3/ch2/ch2/oh 11 126 2 1 -61.550 1 77.63015 20.91 25.86 30.51 34.56 41.04 45.93 53.13 7 j73 11 126 3 0 0 0 3 0 0 0 0 0 8 0 0 0 1 0 0 0 0 0 0 0 0 0j73 11 127 1 c3h9b trimethylboron 1 1.054.0 1 3.0j73l b(ch3)3 11 127 2 1 -29.300 1 75.30015 21.20 26.98 32.39 37.07 44.49 50.02 58.57 7 j73 11 127 3 0 1 0 3 0 0 0 0 0 9 0 0 0 0 0 0 0 0 0 0 0 0 0j73 11 128 1 c4h2 1,3-butadiyne 1 1.0 1.0 1 2.0j73l ch///c/c///ch 11 128 2 1 113.000 1 59.76015 17.65 20.17 21.86 23.14 25.11 26.61 29.76 7 j73 11 128 3 0 0 0 4 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0j73 11 129 1 c4h4 1-buten-3-yne 1 1.0 1.0 1 1.0j73l ch2//ch/c///ch 11 129 2 1 72.800 1 66.77015 17.57 21.26 24.25 26.67 30.40 33.16 38.15 7 j73 11 129 3 0 0 0 4 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0j73 11 130 1 c4h6 1,2-butadiene 1 1.0 3.0 1 1.0j73l ch2//c//ch/ch3 11 130 2 1 38.770 1 70.03015 19.23 23.54 27.39 30.72 36.01 40.02 46.15 7 j73 11 130 3 0 0 0 4 0 0 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0j73 11 131 1 c4h6 1,3-butadiene 1 1.0 1.0 1 2.0j73l ch2//ch/ch//ch2 11 131 2 1 26.330 1 66.62015 19.11 24.29 28.52 31.84 36.84 40.52 47.20 7 j73 11 131 3 0 0 0 4 0 0 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0j73 11 132 1 c4h6 1-butyne 1 1.0 3.0 1 1.0j73l ch///c/ch2/ch3 11 132 2 1 39.480 1 69.51015 19.54 23.87 27.63 30.83 35.95 39.84 46.09 7 j73 11 132 3 0 0 0 4 0 0 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0j73 11 133 1 c4h6 2-butyne 1 1.0 3.0 1 6.0j73l ch3/c///c/ch3 11 133 2 1 34.970 1 67.71015 18.70 22.62 26.36 29.68 35.14 39.29 45.47 7 j73 11 133 3 0 0 0 4 0 0 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0j73 11 135 1 c4h7n n-butyronitrile 1 1.0 3.0 1 1.0j73l ch3/ch2/ch2/cn 11 135 2 1 8.140 1 77.78015 23.28 28.39 33.05 37.07 43.48 48.22 54.80 7 j73 11 135 3 0 0 0 4 0 0 0 0 0 7 0 0 1 0 0 0 0 0 0 0 0 0 0j73 11 136 1 c4h8 1-butene 1 1.0 3.0 1 1.0j73l ch2//ch/ch2/ch3 11 136 2 1 -0.030 1 73.04015 20.57 26.04 30.93 35.14 41.80 46.82 54.65 7 j73 11 136 3 0 0 0 4 0 0 0 0 0 8 0 0 0 0 0 0 0 0 0 0 0 0 0j73 11 140 1 c4h8 2-methylpropene 1 1.0 9.0 1 2.0j73l ch2//c(ch3)/ch3 11 140 2 1 -4.040 1 70.17015 21.39 26.57 31.24 35.30 41.86 46.85 54.34 7 j73 11 140 3 0 0 0 4 0 0 0 0 0 8 0 0 0 0 0 0 0 0 0 0 0 0 0j73 11 141 1 c4h8o 2-butanone 1 1.0 9.0 1 1.0j73l ch3/co/ch2/ch3 11 141 2 1 -56.970 1 80.81015 24.68 29.81 34.76 39.09 46.08 51.33 58.80 7 j73 11 141 3 0 0 0 4 0 0 0 0 0 8 0 0 0 1 0 0 0 0 0 0 0 0 0j73 11 142 1 c4h8o tetrahydrofuran (THF) 1 1.0 1.0 1 2.0j73l o(#1)/ch2/ch2/ch2/ch2/1 11 142 2 1 -44.030 1 36.000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 11 142 3 0 0 0 4 0 0 0 0 0 8 0 0 0 1 0 0 0 0 0 0 0 0 0j73 11 144 1 c4h8o2 ethyl acetate 1 1.0 9.0 1 1.0j73l ch3/co/o/ch2/ch3 11 144 2 1-105.860 1 86.70015 27.24 32.84 38.70 43.65 51.01 56.05 64.56 7 j73 11 144 3 0 0 0 4 0 0 0 0 0 8 0 0 0 2 0 0 0 0 0 0 0 0 0j73 11 145 1 c4h9no2 n-nitrobutane 1 1.0 6.0 1 1.0j73l ch2'no2'/ch2/ch2/ch3 11 145 2 1 -34.400 1 94.28015 29.99 37.65 44.48 50.21 59.03 65.39 75.07 7 j73 11 145 3 0 0 0 4 0 0 0 0 0 9 0 0 1 2 0 0 0 0 0 0 0 0 0j73 11 146 1 c4h10 n-butane 1 1.0 9.0 1 2.0j73l ch3/ch2/ch2/ch3 11 146 2 1 -30.150 1 74.12015 23.40 29.60 35.34 40.30 48.23 54.22 63.38 7 j73 11 146 3 0 0 0 4 0 0 0 0 0 10 0 0 0 0 0 0 0 0 0 0 0 0 0j73 11 147 1 c4h10o sec-butyl alcohol 1 2.0 9.0 1 1.0j73l ch3/ch(oh)/ch2/ch3 11 147 2 1 -69.860 1 85.81015 27.20 33.70 39.70 44.72 52.68 58.62 67.63 7 j73 11 147 3 0 0 0 4 0 0 0 0 0 10 0 0 0 1 0 0 0 0 0 0 0 0 0j73 11 148 1 c4h10o ter-butyl alcohol 1 1.081.0 1 1.0j73l c(ch3)3/oh 11 148 2 1 -77.870 1 77.98015 27.23 34.16 40.27 45.37 53.32 59.16 68.46 7 j73 11 148 3 0 0 0 4 0 0 0 0 0 10 0 0 0 1 0 0 0 0 0 0 0 0 0j73

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