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Table 1

Structure of CH2OH optimized at Cs symmetry calculated at the B3LYP/6-311++G(d, p) level of theory.

OH1 CO CH2 CH3 COH1 H3CO H2CH3

0.962 1.365 1.077 1.080 110.02 120.51 124.43

Notes. Bond lengths in Å, bond angles in degree. To avoid confusion, the three protons are labelled H1−3, where H1 is the hydroxyl proton, and H2,3 the two methylenic protons. H1 and H3 are located at the same side of the CO chemical bond.

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