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 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

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