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	hartrees
Energy at 0K	-82.653406
Energy at 298.15K	-82.660304
HF Energy	-82.653406
Nuclear repulsion energy	40.634508

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	3683	3352	9.62	90.33	0.00	0.00
2	A₁	2500	2275	82.33	210.99	0.03	0.05
3	A₁	1439	1310	158.64	0.55	0.22	0.36
4	A₁	1280	1165	173.65	0.57	0.61	0.76
5	A₁	625	569	28.00	3.74	0.36	0.53
6	A₂	261	237	0.00	0.00	0.00	0.00
7	E	3795	3453	41.41	34.39	0.75	0.86
7	E	3795	3453	41.41	34.39	0.75	0.86
8	E	2529	2302	342.25	61.81	0.75	0.86
8	E	2529	2302	342.25	61.81	0.75	0.86
9	E	1796	1635	29.48	3.37	0.75	0.86
9	E	1796	1635	29.48	3.37	0.75	0.86
10	E	1281	1166	12.51	8.30	0.75	0.86
10	E	1281	1166	12.51	8.30	0.75	0.86
11	E	1130	1028	38.86	6.07	0.75	0.86
11	E	1130	1028	38.86	6.07	0.75	0.86
12	E	685	623	1.21	0.76	0.75	0.86
12	E	685	623	1.21	0.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.937
N2	0.000	0.000	0.736
H3	0.000	-1.169	-1.245
H4	-1.012	0.585	-1.245
H5	1.012	0.585	-1.245
H6	0.000	0.936	1.089
H7	-0.811	-0.468	1.089
H8	0.811	-0.468	1.089

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6730	1.2092	1.2092	1.2092	2.2320	2.2320	2.2320
N2	1.6730		2.3007	2.3007	2.3007	1.0004	1.0004	1.0004
H3	1.2092	2.3007		2.0250	2.0250	3.1437	2.5691	2.5691
H4	1.2092	2.3007	2.0250		2.0250	2.5691	2.5691	3.1437
H5	1.2092	2.3007	2.0250	2.0250		2.5691	3.1437	2.5691
H6	2.2320	1.0004	3.1437	2.5691	2.5691		1.6210	1.6210
H7	2.2320	1.0004	2.5691	2.5691	3.1437	1.6210		1.6210
H8	2.2320	1.0004	2.5691	3.1437	2.5691	1.6210	1.6210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	110.684	B1	N2	H7	110.684
B1	N2	H8	110.684	N2	B1	H3	104.785
N2	B1	H4	104.785	N2	B1	H5	104.785
H3	B1	H4	113.723	H3	B1	H5	113.723
H4	B1	H5	113.723	H6	N2	H7	108.231
H6	N2	H8	108.231	H7	N2	H8	108.231

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

using model chemistry: HF/cc-pVTZ

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	-0.298
2	N	-0.054
3	H	-0.046
4	H	-0.046
5	H	-0.046
6	H	0.164
7	H	0.164
8	H	0.164

<r²>	33.346
(<r²>)^1/2	5.775

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

using model chemistry: HF/cc-pVTZ

States and conformations

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