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	hartrees
Energy at 0K	-82.624351
Energy at 298.15K	-82.631239
HF Energy	-82.624351
Nuclear repulsion energy	40.413571

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	3687	3348	12.49	81.59	0.00	0.01
2	A₁	2512	2281	95.45	184.10	0.04	0.07
3	A₁	1429	1298	148.62	1.47	0.33	0.50
4	A₁	1262	1146	159.46	3.14	0.75	0.86
5	A₁	610	554	31.40	2.95	0.36	0.53
6	A₂	273	248	0.00	0.00	0.00	0.00
7	E	3809	3458	47.38	42.73	0.75	0.86
7	E	3809	3458	47.38	42.73	0.75	0.86
8	E	2556	2321	350.59	61.84	0.75	0.86
8	E	2556	2321	350.59	61.84	0.75	0.86
9	E	1780	1616	26.46	5.91	0.75	0.86
9	E	1780	1616	26.46	5.91	0.75	0.86
10	E	1262	1146	11.46	13.10	0.75	0.86
10	E	1262	1146	11.46	13.10	0.75	0.86
11	E	1118	1015	46.56	12.80	0.75	0.86
11	E	1118	1015	46.56	12.80	0.75	0.86
12	E	680	617	1.33	1.50	0.75	0.86
12	E	680	617	1.33	1.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.942
N2	0.000	0.000	0.736
H3	0.000	-1.180	-1.248
H4	-1.022	0.590	-1.248
H5	1.022	0.590	-1.248
H6	0.000	0.939	1.100
H7	-0.813	-0.470	1.100
H8	0.813	-0.470	1.100

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6778	1.2191	1.2191	1.2191	2.2472	2.2472	2.2472
N2	1.6778		2.3086	2.3086	2.3086	1.0071	1.0071	1.0071
H3	1.2191	2.3086		2.0437	2.0437	3.1628	2.5843	2.5843
H4	1.2191	2.3086	2.0437		2.0437	2.5843	2.5843	3.1628
H5	1.2191	2.3086	2.0437	2.0437		2.5843	3.1628	2.5843
H6	2.2472	1.0071	3.1628	2.5843	2.5843		1.6266	1.6266
H7	2.2472	1.0071	2.5843	2.5843	3.1628	1.6266		1.6266
H8	2.2472	1.0071	2.5843	3.1628	2.5843	1.6266	1.6266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.168	B1	N2	H7	111.168
B1	N2	H8	111.168	N2	B1	H3	104.557
N2	B1	H4	104.557	N2	B1	H5	104.557
H3	B1	H4	113.906	H3	B1	H5	113.906
H4	B1	H5	113.906	H6	N2	H7	107.722
H6	N2	H8	107.722	H7	N2	H8	107.722

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

using model chemistry: HF/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	0.018
2	N	-0.013
3	H	-0.138
4	H	-0.138
5	H	-0.138
6	H	0.137
7	H	0.137
8	H	0.137

<r²>	33.512
(<r²>)^1/2	5.789

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

using model chemistry: HF/cc-pVDZ

States and conformations

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