I show how you can use your own computer to use ORCA to simulate a water molecule and generate an infrared spectrum by computer.

This is part of my series on computational chemistry for students and teachers, in which I show how you can simulate molecules on your home PC using free software.

Software used:

IQMol – http://iqmol.org
ORCA – https://orcaforum.kofo.mpg.de/app.php/portal
LibreOffice – https://www.libreoffice.org

I've also set up a GitHub repository, containing the water.xyz, water.inp, and water.out files, among other useful resources:

https://github.com/DrBenC/CompChem-for-Students-and-Teachers/tree/master/Infrared%20Spectroscopy%20Series

Please feel free to leave a comment if you found this helpful and share your simulated spectroscopy on Twitter!

I am in no way associated with ORCA or any other software I use in these videos – I'm just an enthusiastic user!

Please feel free to connect and share this video with your friends and family if you find it useful.