The IB extended essay (EE) is an independent, self-directed piece of research, finishing with a 4,000-word paper. The EE is one component of the International Baccalaureate (IB) Diploma Programme (DP) core. I pursued my EE in Chemistry to explore a specific chemistry topic of interest in depth. This essay emphasizes scientific inquiry, critical analysis, and the application of experimental techniques. Students formulate a research question, conduct experiments or gather data, and analyze their findings to draw meaningful conclusions. The process fosters essential skills in scientific research, data interpretation, and academic writing, preparing students for future academic and professional pursuits in the sciences.

I conducted an Extended Essay investigation on molecular modeling accuracy: a study relevant to the field of computational chemistry and its role in molecular structure analysis. I formulated and addressed the research question: “Is there a difference between data collected using a web-based molecular modeling tool and computational data when analyzing the bond lengths and angles of Methane and Ethane derivatives?”

Over the course of my 24-page paper, I explore the background and significance of molecular modeling, particularly focusing on its benefits, limitations, and impact on time and accessibility for researchers. I discuss the structures of methane and ethane derivatives, and the role of bond length and bond angle measurements in understanding molecular geometry.

After establishing the theoretical context, I present my methodology, which includes a detailed description of the web-based tool MolView, the steps used to measure bond lengths and angles, and the process of comparing those results with high-level computational data obtained from the CCCBDB database. I outline all variables, including my independent and dependent variables, and controlled constants, alongside the materials and procedure used to conduct the investigation.

Following this, I present my findings through raw quantitative data and processed data, including organized tables, statistical analysis (such as t-tests), and visual representations like graphs. I analyze the extent of the differences observed between the modeling sources, and evaluate what these differences suggest about the reliability and limitations of web-based tools in educational or early-stage research settings.

To conclude the paper, I reflect on the implications of these results in both educational and professional settings, acknowledge the limitations of my investigation, and evaluate the strengths and weaknesses of my process. I provide suggestions for future research and address potential sources of error throughout the investigation.