National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

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II.B.6.

Experimental Barriers to Internal Rotation for H₂NCH₂COOH (Glycine)

Data from:
1991Iij/Tan:257
K Iijima, K Tanaka, S Onuma "Main conformer of gaseous glycine: molecular structure and rotational barrier from electron diffraction data and rotational constants" J. Mol. Struct. 246 (1991), 257-266
V1=454.7, V2=944.4 cm^-1

torsion index	Angle	Energy (kJ mol-1)	Energy (cm-1)
1	0	5.44	455
1	15	6.10	510
1	30	7.90	660
1	45	10.29	860
1	60	12.55	1049
1	75	13.96	1167
1	90	14.02	1172
1	105	12.56	1050
1	120	9.83	822
1	135	6.45	539
1	150	3.19	267
1	165	0.85	71
1	180	0.00	0
1	195	0.85	71
1	210	3.19	267
1	225	6.45	539
1	240	9.83	822
1	255	12.56	1050
1	270	14.02	1172
1	285	13.96	1167
1	300	12.55	1049
1	315	10.29	860
1	330	7.90	660
1	345	6.10	510
1	360	5.44	455

Atoms in torsion 1 are 3, 1, 4, 5
The rotor type is CH₂NH₂

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