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 BH₃NH₃ (borane ammonia)

Data from:
1983Tho/Sue:167
LR Thorne, RD Suenram, FJ Lovas "Microwave spectrumm, torsional barrier, and structure of BH3NH3" J. Chem. Phys. 1983, 78, 167-171
V3 = 2.008 kcal mol^-1 (702 cm^-1)

torsion index	Angle	Energy (kJ mol-1)	Energy (cm-1)
1	0	8.40	702
1	15	7.17	599
1	30	4.20	351
1	45	1.23	103
1	60	0.00	0
1	75	1.23	103
1	90	4.20	351
1	105	7.17	599
1	120	8.40	702
1	135	7.17	599
1	150	4.20	351
1	165	1.23	103
1	180	0.00	0
1	195	1.23	103
1	210	4.20	351
1	225	7.17	599
1	240	8.40	702
1	255	7.17	599
1	270	4.20	351
1	285	1.23	103
1	300	0.00	0
1	315	1.23	103
1	330	4.20	351
1	345	7.17	599
1	360	8.40	702

Atoms in torsion 1 are 3, 1, 2, 6
The rotor type is BH₃

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