National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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II.B.6.

Experimental Barriers to Internal Rotation for CH2ClCH2Cl (Ethane, 1,2-dichloro-)

Data from:
1975Miz/Shi:2085
S Mizushima, T Shimanouchi, I Harada, Y Abe, H takeuchi, "Infrared and Raman Spectra of 1,2-Dichloroethane and its Deuterium Compound in the Gaseous, Liquid, and Solid States" Can. J. Phys. 53, 1975, 2085.
V1=1866.7, V2=-1110.9, V3=1917.5 cm-1
torsion index Angle Energy (kJ mol-1) Energy (cm-1)
1 0 45.27 3784
1 15 40.63 3397
1 30 28.97 2422
1 45 15.77 1318
1 60 6.78 567
1 71 4.77 398
1 75 5.01 419
1 90 9.34 780
1 105 15.45 1292
1 120 18.55 1551
1 121.2 18.57 1553
1 135 16.20 1354
1 150 9.63 805
1 165 2.84 238
1 180 0.00 0
1 195 2.84 238
1 210 9.63 805
1 225 16.20 1354
1 238.8 18.57 1553
1 240 18.55 1551
1 255 15.45 1292
1 270 9.34 780
1 285 5.01 419
1 289 4.77 398
1 300 6.78 567
1 315 15.77 1318
1 330 28.97 2422
1 345 40.63 3397
1 360 45.27 3784

Atoms in torsion 1 are 3, 1, 2, 4
The rotor type is CH2Cl

picture of Ethane, 1,2-dichloro-

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