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	hartrees
Energy at 0K	-16.285890
Energy at 298.15K	-16.292727
HF Energy	-16.285890
Nuclear repulsion energy	25.373554

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	3511	3511	2.19	91.81	0.02	0.04
2	A₁	2406	2406	70.81	104.23	0.03	0.05
3	A₁	1345	1345	249.39	9.46	0.09	0.17
4	A₁	1175	1175	94.18	2.04	0.55	0.71
5	A₁	654	654	31.50	3.06	0.49	0.66
6	A₂	267	267	0.00	0.00	0.75	0.86
7	E	3684	3684	31.31	38.95	0.75	0.86
7	E	3684	3684	31.31	39.01	0.75	0.86
8	E	2488	2488	313.06	63.58	0.75	0.86
8	E	2488	2488	314.00	63.46	0.75	0.86
9	E	1724	1724	49.08	9.37	0.75	0.86
9	E	1724	1724	49.08	9.42	0.75	0.86
10	E	1168	1168	1.17	12.51	0.75	0.86
10	E	1167	1167	1.19	12.58	0.75	0.86
11	E	1075	1075	54.80	10.56	0.75	0.86
11	E	1075	1075	54.72	10.55	0.75	0.86
12	E	669	669	5.32	2.44	0.75	0.86
12	E	669	669	5.31	2.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.938
N2	0.000	0.000	0.749
H3	0.000	-1.178	-1.260
H4	-1.020	0.589	-1.260
H5	1.020	0.589	-1.260
H6	0.000	0.969	1.075
H7	-0.839	-0.484	1.075
H8	0.839	-0.484	1.075

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6868	1.2208	1.2208	1.2208	2.2334	2.2334	2.2334
N2	1.6868		2.3287	2.3287	2.3287	1.0219	1.0219	1.0219
H3	1.2208	2.3287		2.0396	2.0396	3.1712	2.5758	2.5758
H4	1.2208	2.3287	2.0396		2.0396	2.5758	2.5758	3.1712
H5	1.2208	2.3287	2.0396	2.0396		2.5758	3.1712	2.5758
H6	2.2334	1.0219	3.1712	2.5758	2.5758		1.6777	1.6777
H7	2.2334	1.0219	2.5758	2.5758	3.1712	1.6777		1.6777
H8	2.2334	1.0219	2.5758	3.1712	2.5758	1.6777	1.6777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	108.582	B1	N2	H7	108.582
B1	N2	H8	108.582	N2	B1	H3	105.306
N2	B1	H4	105.306	N2	B1	H5	105.306
H3	B1	H4	113.296	H3	B1	H5	113.296
H4	B1	H5	113.296	H6	N2	H7	110.346
H6	N2	H8	110.346	H7	N2	H8	110.346

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

using model chemistry: wB97X-D/CEP-31G

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	-0.687
2	N	-0.576
3	H	0.077
4	H	0.077
5	H	0.077
6	H	0.344
7	H	0.344
8	H	0.344

	x	y	z	Total
	0.000	0.000	5.798	5.798
CHELPG
AIM
ESP

	x	y	z
x	3.081	0.000	0.000
y	0.000	3.084	-0.003
z	0.000	-0.003	3.155

<r²>	30.503
(<r²>)^1/2	5.523

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

using model chemistry: wB97X-D/CEP-31G

States and conformations

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