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 CH₃CCl₃ (Ethane, 1,1,1-trichloro-)

Data from:
1971Dur/Cra:479
JR Durig, SM Craven, KK Lau, J Bragin "LOW-FREQUENCY VIBRATIONS OF MOLECULAR SOLIDS .10. CH3CCL3, CD3CCL3, CH3CCL2H, AND CH3CF3" J. Chem. Phys. 54(2) 479, 1971
V3=1923.7 cm^-1 from solid

torsion index	Angle	Energy (kJ mol-1)	Energy (cm-1)
1	0	23.01	1924
1	15	19.66	1643
1	30	11.54	965
1	45	3.39	283
1	60	0.00	0
1	75	3.39	283
1	90	11.54	965
1	105	19.66	1643
1	120	23.01	1924
1	135	19.66	1643
1	150	11.54	965
1	165	3.39	283
1	180	0.00	0
1	195	3.39	283
1	210	11.54	965
1	225	19.66	1643
1	240	23.01	1924
1	255	19.66	1643
1	270	11.54	965
1	285	3.39	283
1	300	0.00	0
1	315	3.39	283
1	330	11.54	965
1	345	19.66	1643
1	360	23.01	1924

Atoms in torsion 1 are 3, 1, 2, 6
The rotor type is CH₃

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