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	hartrees
Energy at 0K	-83.261308
Energy at 298.15K	-83.268128
HF Energy	-83.261308
Nuclear repulsion energy	40.563518

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	3444	3444	1.17	117.07	0.00	0.00
2	A₁	2449	2449	61.02	191.28	0.02	0.05
3	A₁	1341	1341	99.98	4.01	0.25	0.40
4	A₁	1197	1197	126.80	0.01	0.46	0.63
5	A₁	660	660	10.87	4.18	0.29	0.45
6	A₂	258	258	0.00	0.00	0.75	0.86
7	E	3547	3547	27.11	42.26	0.75	0.86
7	E	3547	3547	27.11	42.25	0.75	0.86
8	E	2499	2499	254.09	59.04	0.75	0.86
8	E	2499	2499	254.10	59.04	0.75	0.86
9	E	1678	1678	23.95	4.42	0.75	0.86
9	E	1678	1678	23.96	4.42	0.75	0.86
10	E	1203	1203	4.74	6.25	0.75	0.86
10	E	1203	1203	4.74	6.26	0.75	0.86
11	E	1072	1072	30.45	3.30	0.75	0.86
11	E	1072	1072	30.45	3.30	0.75	0.86
12	E	643	643	1.82	0.16	0.75	0.86
12	E	643	643	1.82	0.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.931
N2	0.000	0.000	0.727
H3	0.000	-1.169	-1.239
H4	-1.013	0.585	-1.239
H5	1.013	0.585	-1.239
H6	0.000	0.948	1.094
H7	-0.821	-0.474	1.094
H8	0.821	-0.474	1.094

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6579	1.2092	1.2092	1.2092	2.2361	2.2361	2.2361
N2	1.6579		2.2877	2.2877	2.2877	1.0167	1.0167	1.0167
H3	1.2092	2.2877		2.0251	2.0251	3.1510	2.5697	2.5697
H4	1.2092	2.2877	2.0251		2.0251	2.5697	2.5697	3.1510
H5	1.2092	2.2877	2.0251	2.0251		2.5697	3.1510	2.5697
H6	2.2361	1.0167	3.1510	2.5697	2.5697		1.6421	1.6421
H7	2.2361	1.0167	2.5697	2.5697	3.1510	1.6421		1.6421
H8	2.2361	1.0167	2.5697	3.1510	2.5697	1.6421	1.6421

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.176	B1	N2	H7	111.176
B1	N2	H8	111.176	N2	B1	H3	104.781
N2	B1	H4	104.781	N2	B1	H5	104.781
H3	B1	H4	113.727	H3	B1	H5	113.727
H4	B1	H5	113.726	H6	N2	H7	107.714
H6	N2	H8	107.714	H7	N2	H8	107.714

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

using model chemistry: TPSSh/Def2TZVPP

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	-0.260
2	N	-0.117
3	H	-0.056
4	H	-0.056
5	H	-0.056
6	H	0.182
7	H	0.182
8	H	0.182

<r²>	33.172
(<r²>)^1/2	5.760

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

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