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	hartrees
Energy at 0K	-83.227396
Energy at 298.15K	-83.234233
HF Energy	-83.227396
Nuclear repulsion energy	40.369867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3423	3328	1.40	108.42	0.00	0.00
2	A₁	2451	2383	73.15	175.98	0.03	0.06
3	A₁	1329	1292	81.35	7.60	0.33	0.49
4	A₁	1185	1152	104.66	2.54	0.70	0.83
5	A₁	660	642	10.68	2.65	0.33	0.50
6	A₂	274	266	0.00	0.00	0.75	0.86
7	E	3533	3436	26.90	53.66	0.75	0.86
7	E	3533	3436	26.89	53.67	0.75	0.86
8	E	2511	2441	266.66	63.14	0.75	0.86
8	E	2511	2441	266.65	63.14	0.75	0.86
9	E	1659	1614	19.01	8.15	0.75	0.86
9	E	1659	1614	19.00	8.15	0.75	0.86
10	E	1186	1153	3.09	15.26	0.75	0.86
10	E	1186	1153	3.09	15.26	0.75	0.86
11	E	1062	1033	37.47	10.77	0.75	0.86
11	E	1062	1033	37.47	10.78	0.75	0.86
12	E	644	627	2.07	1.13	0.75	0.86
12	E	644	627	2.07	1.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.932
N2	0.000	0.000	0.725
H3	0.000	-1.182	-1.242
H4	-1.023	0.591	-1.242
H5	1.023	0.591	-1.242
H6	0.000	0.951	1.104
H7	-0.824	-0.476	1.104
H8	0.824	-0.476	1.104

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6568	1.2214	1.2214	1.2214	2.2477	2.2477	2.2477
N2	1.6568		2.2941	2.2941	2.2941	1.0244	1.0244	1.0244
H3	1.2214	2.2941		2.0464	2.0464	3.1707	2.5848	2.5848
H4	1.2214	2.2941	2.0464		2.0464	2.5848	2.5848	3.1707
H5	1.2214	2.2941	2.0464	2.0464		2.5848	3.1707	2.5848
H6	2.2477	1.0244	3.1707	2.5848	2.5848		1.6479	1.6479
H7	2.2477	1.0244	2.5848	2.5848	3.1707	1.6479		1.6479
H8	2.2477	1.0244	2.5848	3.1707	2.5848	1.6479	1.6479

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.754	B1	N2	H7	111.754
B1	N2	H8	111.754	N2	B1	H3	104.684
N2	B1	H4	104.684	N2	B1	H5	104.684
H3	B1	H4	113.805	H3	B1	H5	113.805
H4	B1	H5	113.805	H6	N2	H7	107.095
H6	N2	H8	107.095	H7	N2	H8	107.095

All results from a given calculation for BH₃NH₃ (borane ammonia)

using model chemistry: TPSSh/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	B	-0.202
2	N	0.077
3	H	-0.088
4	H	-0.088
5	H	-0.088
6	H	0.130
7	H	0.130
8	H	0.130

All results from a given calculation for BH3NH3 (borane ammonia)

using model chemistry: TPSSh/cc-pVDZ

States and conformations

All results from a given calculation for BH₃NH₃ (borane ammonia)