https://www.selleckchem.com/pr....oducts/dt-061-smap.h
The infrared spectrum of the simplest geminal diol, methanediol or methylene glycol (CH2(OH)2), was successfully probed in the gaseous hydration of formaldehyde. The observed absorption bands coincided with the anharmonic vibrational wavenumbers predicted by B3LYP/aug-cc-pVTZ calculation. Based on the predicted rotational parameters and dipole derivatives, the simulated rovibrational contours of CH2(OH)2 agreed with the experimental spectrum, and the band origins of the OCO symmetric stretching mode (b-type) and the OCO asymmetric s
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