. Author manuscript; available in PMC: 2010 Oct 11.

Published in final edited form as: J Phys Chem B. 2008 May 8;112(18):5803–5812. doi: 10.1021/jp710136c

Table 4.

Calculated C-H bond lengths, C-H stretching frequencies^†, normal mode compositions, and AIM charge distributions for neutral, zwitterionic gly conformer, and the hydrogen bonded zwitterionic gly-water conformers

		gly^neut		gly^±			gly^±-Water Complexes
		anti-gly^neut	gauche-gly^neut	eclipsed-gly^±	staggered-gly^±	twisted-gly^±	eclipsed-gly^±	eclipsed-gly^±	eclipsed-gly^±
l(C-H), Å	C-H4	1.096	1.095	1.090	1.091	1.089	1.091	1.090	1.090
l(C-H), Å	C-H5	1.096	1.101	1.090	1.091	1.091	1.090	1.090	1.091
Freq, cm⁻¹*	ν_sCH₂	2962	2902	3015	3007	3008	3011	3017	3012
Freq, cm⁻¹*	ν_asCH₂	2995	2983	3069	3063	3074	3063	3073	3065
PED, %	ν_sCH₂	C-H5 s (51) C-H4 s (48)	C-H5 s (97) C-H4 s (3)	C-H4 s (50) C-H5 s (48)	C-H5 s (50) C-H4 s (49)	C-H5 s (67) C-H4 s (33)	C-H4 s (55) C-H5 s (44)	C-H4 s (52) C-H5 s (47)	C-H4 s (56) C-H5 s (44)
PED, %	ν_asCH₂	C-H4 s (51) C-H5 s (48)	C-H4 s (97) C-H5 s (3)	C-H5 s (51) C-H4 s (49)	C-H4 s (50) C-H5 s (49)	C-H4 s (66) C-H5 s (33)	C-H5 s(55) C-H4 s (44)	C-H5 s(52) C-H4 s (48)	C-H5 s(56) C-H4 s (44)
AIM Charges	N1	−1.013	−1.003	−0.980	−0.962	−0.959	−1.010	−0.979	−1.010
	H2	0.364	0.364	0.468	0.473	0.473	0.455	0.469	0.504
	C3	0.359	0.348	0.244	0.249	0.261	0.250	0.247	0.253
	H4	0.052	0.055	0.083	0.080	0.070	0.073	0.086	0.079
	H5	0.052	0.034	0.083	0.080	0.076	0.076	0.086	0.076
	C6	1.508	1.523	1.654	1.660	1.647	1.648	1.655	1.649
	O7	−1.204	−1.204	−1.257	−1.263	−1.254	−1.261	−1.235	−1.239
	H8	0.364	0.361	0.482	0.472	0.473	0.469	0.481	0.468
	O9	−1.134	−1.128	−1.241	−1.256	−1.257	−1.246	−1.231	−1.236
	H10	0.642	0.641	0.468	0.469	0.473	0.502	0.470	0.456

^†

Frequencies are scaled by 0.98