Standard Vibrational Modes

Input setup for Vibrational Modes

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"dataset:title-staging": "Read in some Carbon-Hydrogen-Oxygen species thermodynamics from Benson Thermochemical Kinetics",

"dataset:abstract-staging": "A set of Carbon-Hydrogen-Oxygen species temperature dependent thermodynamics in Benson thermodynamic form. This from Benson Thermochemical Kinetics.",

"dcterms:created": "today"

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"dataset:filesourceformat": "dataset:JThermodynamicsVibrationalModes",

"dataset:fileidentifier": "src/test/java/resources/vibrational/version2/VibrationalModeVersion2.txt",

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"dcterms:title": "Vibrational Modes used to calculate corrections to radical thermodynamics of the JTherGas method. The frequencies are from Benson's book, Table A.13. Version 2 corrects some mistakes in the version 1.0, particularly duplicates and (pure) carbon radical modes",

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"dcterms:BibliographicResource": [

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"datacite:PrimaryResourceIdentifier": "ISBN-13: 9780471067818",

"dataset:referencestring": "Benson, Sidney W. (1976). Thermochemical Kinetics: Methods for the Estimation of Thermochemical Data and Rate Parameters, 2nd Ed.",

"dataset:referencetitle": "Thermochemical Kinetics: Methods for the Estimation of Thermochemical Data and Rate Parameters",

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"dataset:authorfamilyname": "Benson",

"dataset:authorgivenname": "Sidney W.",

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Standard Vibrational Modes

NH-Stretch n/h NH-Bond 3100.0 1

N.H-Stretch n(.)/h N.H-Bond 3100.0 1

SH-Stretch s/h SH-Bond 2600.0 1

S.H-Stretch s(.)/h S.H-Bond 2600.0 1

CF-Stretch c/f CF-Bond 1100.0 1

C.F-Stretch c(.)/f C.F-Bond 1100.0 1

CCl-Stretch c/'cl' CCl-Bond 650.0 1

CI-Stretch c/i CI-Bond 500.0 1

C.I-Stretch c(.)/i C.I-Bond 500.0 1

CC-DoubleBond-Stretch c//c CC-DoubleBond 1650.0 2

CO-DoubleBond-Stretch c//o CO-DoubleBond 1700.0 1

CCH-ResonantPrimaryBend(tw) ch2(.)/c//c PrimaryResonantCarbonRadial 1150 -2

CHH-ResonantPrimaryBend ch2(.)/c//c PrimaryResonantCarbonRadial 1450 2

CCH-ResonantPrimaryBend(rk) ch2(.)/c//c PrimaryResonantCarbonRadial 1150 2

CC-ResonantStretch ch2(.)/c//c PrimaryResonantCarbonRadial 1300 -1

CCC-ResonantSecondaryResonantBend chc(.)/c//c SecondaryResonantCarbonRadial 420 -1

CCH-ResonantSecondaryResonantBend chc(.)/c//c SecondaryResonantCarbonRadial 1150 -1

CCH-ResonantSecondaryBend(op) chc(.)/c//c SecondaryResonantCarbonRadial 700 -1

CCC-ResonantSecondaryBend chc(.)/c//c SecondaryResonantCarbonRadial 420 1

CCH-ResonantSecondaryBend(tw) chc(.)/c//c SecondaryResonantCarbonRadial 1150.0 2

CHH-ResonantSecondaryBend chc(.)/c//c SecondaryResonantCarbonRadial 1450.0 1

CCH-ResonantSecondaryBend(rk) chc(.)/c//c SecondaryResonantCarbonRadial 700.0 1

CC-ResonantSecondaryStretch chc(.)/c//c SecondaryResonantCarbonRadial 1300.0 -1

CCC-ResonantTertiaryBend cc2(.)/c//c TertiaryResonantCarbonRadial 420.0 2

CCC-ResonantTertiaryResonantBend cc2(.)/c//c TertiaryResonantCarbonRadial 420.0 -2

CCH-ResonantTertiaryBend cc2(.)/c//c TertiaryResonantCarbonRadial 1150.0 2

CC-ResonantTertiaryStretch cc2(.)/c//c TertiaryResonantCarbonRadial 1300.0 2

OOH-Bend oh/o EtherGroup 1200.0 1

OH-StretchForEther oh/o EtherGroup 3100.0 1

COH-Bend oh/c AlcoholOnCarbon 1200.0 1

OH-StretchOnCarbon oh/c AlcoholOnCarbon 3100.0 1

COH-ResonantBend o(.)/c//c ResonantOxiRadical 1200.0 1

OH-ResonantStretch o(.)/c//c ResonantOxiRadical 3100.0 1

COH-ResonantBend o//c/c(.) ResonantAldKetone 1200.0 1

OH-ResonantStretch o//c/c(.) ResonantAldKetone 3100.0 1

HCO-Bend-op o//c(.)/c/c CarbonylRadicalOnSingleCarbon 1150.0 1

CCH-BendOnAldehyde o//c(.)/c/c CarbonylRadicalOnSingleCarbon 700.0 1

CH-StretchOnAldehyde o//c(.)/c/c CarbonylRadicalOnSingleCarbon 3100.0 1

HCO-BendOnDoubleBond-op o//c(.)/c//c CarbonylRadicalOnDoubleCarbon 700.0 1

CCH-BendOnAldehydeOnDoubleBond o//c(.)/c//c CarbonylRadicalOnDoubleCarbon 1150.0 1

OCC-RadicalBendOnAldehydeOnDoubleBond o//c(.)/c//c CarbonylRadicalOnDoubleCarbon 795.0 -1

OCC-ResonantBendOnAldehydeOnDoubleBond o//c(.)/c//c CarbonylRadicalOnDoubleCarbon 393.0 1

CH-StretchOnAldehydeOnDoubleBond o//c(.)/c//c CarbonylRadicalOnDoubleCarbon 3100.0 1

CC-StretchOnAldehydeOnDoubleBond o//c(.)/c//c CarbonylRadicalOnDoubleCarbon 1000.0 1

CC-RadicalStretchOnAldehydeOnDoubleBond o//c(.)/c//c CarbonylRadicalOnDoubleCarbon 1300.0 -1

COH-CarbonEtherRadicalBend c/c(.)/o/c CarbonEtherRadical 1187.0 -1

CCH-CarbonEtherRadicalBend-op c/c(.)/o/c CarbonEtherRadical 700.0 -1

CCH-CarbonEtherRadicalBend-tw c/c(.)/o/c CarbonEtherRadical 1150.0 1

CHH-CarbonEtherRadicalBend c/c(.)/o/c CarbonEtherRadical 1450.0 1

CCH-CarbonEtherRadicalBend-rk c/c(.)/o/c CarbonEtherRadical 700.0 1

CH-CarbonEtherRadicalStretch c/c(.)/o/c CarbonEtherRadical 3100.0 1

COC-p-CarbonEtherRadicalResonantRadicalBend c//c/ch(.)/o/c p-CarbonEtherRadicalResonant 400.0 1

COH-p-CarbonEtherRadicalResonantBend c//c/ch(.)/o/c p-CarbonEtherRadicalResonant 1187.0 1

CCH-p-CarbonEtherRadicalResonantRadicalBend-op c//c/ch(.)/o/c p-CarbonEtherRadicalResonant 700.0 1

COC-p-CarbonEtherRadicalResonantBend c//c/ch(.)/o/c p-CarbonEtherRadicalResonant 400.0 -1

CCH-p-CarbonEtherRadicalResonantBend-tw c//c/ch(.)/o/c p-CarbonEtherRadicalResonant 1150.0 -2

CHH-p-CarbonEtherRadicalResonantBend c//c/ch(.)/o/c p-CarbonEtherRadicalResonant 1450.0 -1

CCH-p-CarbonEtherRadicalResonantBend-rk c//c/ch(.)/o/c p-CarbonEtherRadicalResonant 700.0 -1

CH-p-CarbonEtherRadicalResonantStretch c//c/ch(.)/o/c p-CarbonEtherRadicalResonant 3100.0 -1

CC-p-CarbonEtherRadicalResonantStretch c//c/ch(.)/o/c p-CarbonEtherRadicalResonant 1000.0 -1

CC-p-CarbonEtherRadicalResonantRadicalStretch c//c/ch(.)/o/c p-CarbonEtherRadicalResonant 1300.0 -1

CCC-s-CarbonEtherRadicalResonantRadicalBend c//c/ch(c)(.)/o/c s-CarbonEtherRadicalResonant 420.0 1

COC-s-CarbonEtherRadicalResonantRadicalBend c//c/ch(c)(.)/o/c s-CarbonEtherRadicalResonant 200.0 1

COC-s-CarbonEtherRadicalBend c//c/ch(c)(.)/o/c s-CarbonEtherRadicalResonant 400.0 -1

CCC-s-CarbonEtherRadicalBend c//c/ch(c)(.)/o/c s-CarbonEtherRadicalResonant 420.0 -1

CCH-s-CarbonEtherRadicalBend c//c/ch(c)(.)/o/c s-CarbonEtherRadicalResonant 1150.0 -1

COH-s-CarbonEtherRadicallBend c//c/ch(c)(.)/o/c s-CarbonEtherRadicalResonant 1187.0 -1

CH-s-CarbonEtherRadicallBend c//c/ch(c)(.)/o/c s-CarbonEtherRadicalResonant 1187.0 -1

CC-s-CarbonEtherRadicallBend c//c/ch(c)(.)/o/c s-CarbonEtherRadicalResonant 1187.0 -1

CC-s-CarbonEtherRadicallResonantBend c//c/ch(c)(.)/o/c s-CarbonEtherRadicalResonant 1187.0 -1

CCHPrimary(tw)-Bend c/ch3 GeneralPrimaryCH3C 1150.0 -3

CCHPrimary(tw)-BendRadical.CCH c(.)/ch3 GeneralPrimaryCH3C. 1150.0 -3

CCHSecondary(tw)-Bend c/ch2/c GeneralSecondaryCH2C2 1150.0 2

CCHSecondary(tw)-BendRadical.CCH c/ch2/c(.) GeneralSecondaryCH2CC. 1150.0 1

CCHSecondary-Bend c/ch2/c GeneralSecondaryCH2CC. 1150.0 -4

CCHSecondary-BendRadical.CCH c/ch2/c(.) GeneralSecondaryCH2CC. 1150.0 -2

CCHTertiary-Bend c/chc/c GeneralTertiaryCHC3 1150.0 3

CCHTertiary-BendRadical.CCH c/chc/c(.) GeneralTertiaryCHC2C. 1150.0 1

CCHSecondary(op)-Bend c/ch2/c GeneralTertiaryCHC2C. 700.0 -4

CCHSecondary(op)-BendRadical.CCH c/ch2/c(.) GeneralSecondaryCH2CC. 700.0 -2

CCHPrimary(rk)-Bend c/ch3 GeneralPrimaryCH3C 1150.0 3

CCHPrimary(rk)-BendRadical.CCH c(.)/ch3 GeneralPrimaryCH3C. 1150.0 3

CCHSecondary(rk)-Bend c/ch2/c GeneralPrimaryCH3C. 700.0 4

CCHSecondary(rk)-BendRadical.CCH c/ch2/c(.) GeneralSecondaryCH2CC. 700.0 2

CHH-Bend ch2 CHHStructure 1450.0 2

CHH-Bend-RadicalCompC.HH c(.)h2 C.HHStructure 1450.0 2

CH-Stretch c/h CH-Bond 3100.0 1

CH-Stretch-RadicalCompC.H c(.)/h C.H-Bond 3100.0 1

CC-ResonantStretch ch2(.)/c//c PrimaryResonantCarbonRadial 1000.0 -2

C.C-ResonantStretch ch2(.)/c//c PrimaryResonantCarbonRadial 1300.0 2

CHC=C-Bend(op) c/c(.)//c GeneralCC.=CGroup 700.0 -1

H2C=C-Bend(tw) c(.)h//c GeneralHC.=CGroup 1150.0 -0.5

H2C=C-Bend c(.)h//c GeneralHC.=CGroup 1150.0 1

OHCCHRadicalPrimary(tw)-Bend c(oh)h(.)/c RadicalPrimaryAlcohol 1150.0 -0.5

OHCCHRadicalPrimary(op)-Bend c(oh)h(.)/c RadicalPrimaryAlcohol 700.0 1

OHCCHRadicalPrimary(rk)-Bend c(oh)h(.)/c RadicalPrimaryAlcohol 700.0 -1

COH-Bend oh/c AlcoholOnCarbon 1200.0 1

COH-Bend-RadicalComp oh/c(.) AlcoholOnCarbonRadical 1200.0 1

OH-StretchOnCarbon-RadicalComp oh/c(.) AlcoholOnCarbonRadical 3100.0 1

OH-StretchOnCarbon oh/c AlcoholOnCarbon 3100.0 1

H-C=OCarbonylBend(op) c(.)//o CarbonylRadical 700 1

CCH-Carbonyl c/c(.)//o CarbonylRadicalOnCarbon 1150.0 -1

CCH-CHEtherRadicalBend-op c/c(.)h/o/c PrimaryCarbonEtherRadical 700.0 1

CCH-CHEtherRadicalBend-tw c/c(.)h/o/c PrimaryCarbonEtherRadical 1150.0 -0.5

CCH-CHEtherRadicalBend-rk c/c(.)h/o/c PrimaryCarbonEtherRadical 700.0 -1

COH-CHEtherRadicalBend c/c(.)h/o/c PrimaryCarbonEtherRadical 1187.0 1

CCH-CCEtherRadicalBend c/c(.)c/o/c SecondaryCarbonEtherRadical 1150.0 -2

COH-CCEtherRadicalBend c/c(.)c/o/c SecondaryCarbonEtherRadical 1187.0 -2

CC-ResonantSecondaryStretch chc(.)/c//c SecondaryResonantCarbonRadial 1000.0 -1

C.C-ResonantSecondaryStretch chc(.)/c//c SecondaryResonantCarbonRadial 1300.0 1

CCC-ResonantSecondaryBend chc(.)/c//c SecondaryResonantCarbonRadial 420 1

CCC-ResonantSecondaryResonantBend chc(.)/c//c SecondaryResonantCarbonRadial 420 -1