This is yet another part in my series of blogs about molecular modelling. This blog is going to be about predicting infrared spectrum of a molecule by calculation.

Infrared (IR) spectrscopy is a routine procedure in undergrad organic labs, which helps mainly to detect the functional groups in a compound. By looking at the fingerprint region, we can also identify the compound itself, but this is not done so much nowadays (because more sophisticated techniques like NMR are available).

Calculating IR spectra of compounds is very useful. It can be used as to analyze an experimental spectrum and assign vibrational…

Shoubhik R Maiti

Undergrad chemist in Sheffield. Interested in computational chemistry, programming and data science. Always an optimist.

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