. Author manuscript; available in PMC: 2015 Oct 7.

Published in final edited form as: Phys Chem Chem Phys. 2013 Apr 19;15(25):10094–10111. doi: 10.1039/c3cp50439e

Table 2.

Equilibrium structures of the Ip/ttt and II/ccc conformers of glycine. Distances in Å, angles in degrees.

Parameters	Ip/ttt				IIn/ccc				IIp/ccc
	best^a	best-CC^b	$r_{e}^{SE}$ ^b	B3LYP/SNSD	best	best-CC	$r_{e}^{SE}$ ^c	B3LYP/SNSD	best	best-CC	B3LYP/SNSD
C1-O2	1.3486	1.3476	1.34827(31)	1.3556	1.3356	1.3344	1.333(2)	1.3406	1.3348	1.3339	1.3403
C1-O3	1.2025	1.2021	1.20331(62)	1.2078	1.2001	1.1980	1.202(2)	1.2054	1.2004	1.1994	1.2055
O3-C1-O2	123.07	123.05	122.990(31)	122.87	.	.	123.3(2)	123.36	.	.	123.40
O3-C1-C5	.	.	.	125.67	122.61	122.64	.	122.62	122.52	122.43	122.58
O2-H4	0.9651	0.9645	0.9645^fix	0.9715	0.9760	0.9751	0.992(2)	0.9856	0.9766	0.9766	0.9858
H4-O2-C1	107.10	106.64	106.64^fix	107.20	105.77	105.34	105.2(1)	105.11	105.58	104.96	105.04
C1-C5	1.5141	1.5128	1.51318(47)	1.5253	1.5252	1.5252	1.524(2)	1.5373	1.5260	1.5260	1.5376
C5-C1-O2	111.16	111.35	111.482(41)	111.46	114.39	114.08	114.3(1)	114.01	114.38	114.12	114.01
C5-N6	1.4420	1.4430	1.44245(14)	1.4501	1.4608	1.4603	1.462(2)	1.4710	1.4615	1.4620	1.4713
N6-C5-C1	115.38	115.25	115.285(17)	115.86	111.60	111.36	111.4(2)	111.60	111.78	111.67	111.64
C5-H7	1.0905	1.0903	1.09078(7)	1.0973	1.0891	1.08974	1.084(1)^av.	1.0950	1.0887	1.0884	1.0950
C5-H8	1.0905	1.0903	1.09078(7)	1.0973	1.0890	1.08971	1.084(1)^av.	1.0952	1.0887	1.0884	1.0950
H7-C5-C1	107.37	107.49	[107.36]	107.55	.	.	.	106.72	.	.	107.05
H7-C5-N6	.	.	.	109.92	110.23	109.82	.	110.99	112.09	112.12	112.07
H8-C5-C1	107.37	107.49	[107.36]	107.55	.	.	.	107.37	.	.	107.05
H8-C5-N6	.	.	.	109.92	113.90	114.42	.	113.13	112.09	112.12	112.07
H7-C5-C1-O3	−123.13	−123.18	[−123.21]	−123.39	.	.	.	62.97	.	.	57.01
H7-C5-N6-C1	.	.	.	122.14	117.85	117.37	.	118.90	119.84	119.90	120.09
H8-C5-C1-O3	123.13	123.18	[123.21]	123.39	.	.	.	−51.10	.	.	−57.01
H8-C5-N6-C1	.	.	.	−122.14	−121.65	−122.37	.	−121.22	−119.84	−119.90	−120.09
N6-H9	1.0109	1.0109	1.01044(10)	1.0170	1.0091	1.0097	1.014(3)^av.	1.0147	1.0080	1.0077	1.0143
N6-H10	1.0109	1.0109	1.01044(10)	1.0170	1.0080	1.0083	1.014(3)^av.	1.0141	1.0080	1.0077	1.0143
H9-N6-C5	110.55	109.86	[110.10]	110.20	112.06	111.52	.	112.21	112.42	112.09	112.37
H10-N6-C5	110.55	109.86	[110.10]	110.20	112.26	111.87	.	112.38	112.42	112.09	112.37
H9-N6-C5-C1	58.67	57.93	[57.43]	58.11	101.39	97.96	.	109.95	118.87	119.30	119.19
H10-N6-C5-C1	−58.67	−57.93	[−57.43]	−58.11	−136.97	−141.63	.	−128.60	−118.87	−119.30	−119.19
H4-O2-C1-O3	0.0	0.0	0.0	0.0	.	.	.	179.68	.	.	180.0
C5-C1-O3-O2	180.0	180.0	180.0	180.0	.	.	0.12(286)	0.59	.	.	180.0
N6-C5-C1-O3	0.0	0.0	0.0	0.0	−171.93	−169.66	.	−175.61	−180.0	−180.0	180.0
N6-C5-C1-O2	180.0	180.0	180.0	180.0	8.90	11.46	11.2(19)	4.92	0.0	0.0	0.0
H4-O2-C1-C5	180.0	180.0	180.0	180.0	−1.39	−2.01	−2.5(19)	−0.86	0.0	0.0	0.0
θ(CH₂ scissor)^d	–	–	105.988(10)	105.51	107.17	107.14	106.7(2)	106.67	–	–	–
θ(NH₂ scissor)^d	–	–	–	105.67	107.91	107.47	107.0(11)	107.62	–	–	–
Δθ(CH₂ rock)^d	–	–	–	.	4.66	5.89	0.116^fix	2.79	–	–	–
Δθ(CH₂ twist)^d	–	–	–	.	2.68	3.33	0.0642^fix	1.49	–	–	–
τ(HNCC av.)^d	–	–	–	.	−35.58	−43.67	5.43^fix	−18.65	–	–	–
Δθ(CH₂ wag)^d	–	–	–	.	10.60	10.53	8.0(4)	10.03	–	–	–
Δθ(NH₂ rock)^d	–	–	–	.	0.20	0.35	8.0(17)	0.17	–	–	–

Ref.⁴¹.

Ref.⁴⁰.

Ref.³⁰.

θ(XH₂ scissor) = H-X-H bond angle. Δθ(CH₂ rock) = (H8-C5-N6) + (H8-C5-C1) − (H7-C5-N6) − (H7-C5-C1). Δθ(CH₂ twist) = (H8-C5-N6) − (H8-C5-C1) − (H7-C5-N6) + (H7-C5-C1). τ(HNCC av.) = (H10-N6-C5-C1) − (H9-N6-C5-C1). Δθ(CH₂ wag) = (H8-C5-N6) − (H8-C5-C1) + (H7-C5-N6) − (H7-C5-C1). Δθ(NH₂ wag) = (H10-N6-C5) − (H9-N6-C5).