Data for "Uncovering the Vibrational Modes of Zwitterion Glycine in Aqueous Solution"

This dataset includes output files from DFT calculations using Gaussian, and raw and processed IR and Raman spectra.

The Pure_data.zip file is compressed. Once uncompressed, the data is divided into two directories:
- calculations
- experiment
and each includes a ReadMe file for the data.

Calculations:
The output files of Gaussian calculations for a glycine zwitterion in PCM. The files are for harmonic calculations at B3LYP and PBE level of theory as well as an anharmonic calculation using B3LYP. Files be opened with Gaussview and Notepad++.

Experiment:
All spectral data for deconvoluted spectra of glycine solutions, as well as the water background spectra, are present in titled folders named after the four respective instruments:
- Agilent ATR-IR 5500 Series IR
- Nicolet iS5 IR
- Renishaw 532 Raman
- SnRi 785 Raman

Each of these directories is subdivided into
- PROCESSED
- RAW
directories, with each containing files with spectral data for different concentrations of glycine solution.

The files are in the form of .txt files and can be opened in most text editors and Excel. The spectral data are both in RAW and PROCESSED subdirectories with processing as described in the main body of the paper.