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 B2Cl4 (Diboron tetrachloride)

Data from:
Gurvich
Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
V2=630 cm-1
torsion index Angle Energy (kJ mol-1) Energy (cm-1)
1 0 0.00 0
1 15 0.50 42
1 30 1.88 157
1 45 3.77 315
1 60 5.65 472
1 75 7.03 588
1 90 7.54 630
1 105 7.03 588
1 120 5.65 472
1 130 4.42 370
1 135 3.77 315
1 150 1.88 157
1 165 0.50 42
1 180 0.00 0
1 195 0.50 42
1 210 1.88 157
1 225 3.77 315
1 230 4.42 370
1 240 5.65 472
1 255 7.03 588
1 270 7.54 630
1 285 7.03 588
1 300 5.65 472
1 315 3.77 315
1 330 1.88 157
1 345 0.50 42
1 360 0.00 0

Atoms in torsion 1 are 3, 1, 2, 5
The rotor type is BCl2

picture of Diboron tetrachloride

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