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 CH₂ClCHCHCH₃ (2-Butene, 1-chloro-)

Data from:
1993Dur/Cos:257
Durig, Costner, Wang, Frierson, and Durig. Raman and infrared spectra, conformational stability, barriers to internal rotation, vibrational assignment and ab initio calculations of trans-1-chloro-2-butene. J. Mol. Struct. Vol. 300. pgs. 25y-279.
V1=-371, V2=-103, V3=622, V4=123, V6=-20 cm^-1

torsion index	Angle	Energy (kJ mol-1)	Energy (cm-1)
1	0	3.20	268
1	15	4.38	366
1	30	7.18	600
1	45	9.64	806
1	53	10.06	841
1	60	9.71	812
1	75	7.01	586
1	90	3.23	270
1	105	0.60	50
1	116.4	0.00	0
1	120	0.05	5
1	135	1.24	104
1	150	3.34	279
1	165	5.36	448
1	180	6.21	519
1	195	5.36	448
1	210	3.34	279
1	225	1.24	104
1	240	0.05	5
1	243.6	0.00	0
1	255	0.60	50
1	270	3.23	270
1	285	7.01	586
1	300	9.71	812
1	307	10.06	841
1	315	9.64	806
1	330	7.18	600
1	345	4.38	366
1	360	3.20	268

Atoms in torsion 1 are 7, 5, 10, 11
The rotor type is CH₂Cl

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