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	hartrees
Energy at 0K	-82.654019
Energy at 298.15K	-82.660911
HF Energy	-82.654019
Nuclear repulsion energy	40.633742

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	3681	3351	7.95	104.45	0.00	0.00
2	A₁	2498	2275	74.17	270.58	0.02	0.03
3	A₁	1438	1309	164.01	0.13	0.07	0.13
4	A₁	1280	1165	177.58	1.47	0.03	0.07
5	A₁	625	569	27.68	4.51	0.42	0.59
6	A₂	257	234	0.00	0.00	0.00	0.00
7	E	3791	3452	41.39	31.73	0.75	0.86
7	E	3791	3452	41.39	31.73	0.75	0.86
8	E	2527	2301	355.19	61.80	0.75	0.86
8	E	2527	2301	355.19	61.80	0.75	0.86
9	E	1795	1634	29.62	2.61	0.75	0.86
9	E	1795	1634	29.62	2.61	0.75	0.86
10	E	1280	1166	14.12	3.38	0.75	0.86
10	E	1280	1166	14.12	3.38	0.75	0.86
11	E	1129	1027	34.58	1.88	0.75	0.86
11	E	1129	1027	34.58	1.88	0.75	0.86
12	E	684	622	1.06	0.28	0.75	0.86
12	E	684	622	1.06	0.28	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	-1.013	0.585	-1.245
H5	1.013	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	1.2093	1.2093	1.2093	2.2318	2.2318	2.2318
N2	1.6730		2.3008	2.3008	2.3008	1.0004	1.0004	1.0004
H3	1.2093	2.3008		2.0253	2.0253	3.1437	2.5689	2.5689
H4	1.2093	2.3008	2.0253		2.0253	2.5689	2.5689	3.1437
H5	1.2093	2.3008	2.0253	2.0253		2.5689	3.1437	2.5689
H6	2.2318	1.0004	3.1437	2.5689	2.5689		1.6212	1.6212
H7	2.2318	1.0004	2.5689	2.5689	3.1437	1.6212		1.6212
H8	2.2318	1.0004	2.5689	3.1437	2.5689	1.6212	1.6212

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	110.668	B1	N2	H7	110.668
B1	N2	H8	110.668	N2	B1	H3	104.781
N2	B1	H4	104.781	N2	B1	H5	104.781
H3	B1	H4	113.726	H3	B1	H5	113.726
H4	B1	H5	113.726	H6	N2	H7	108.248
H6	N2	H8	108.248	H7	N2	H8	108.248

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

using model chemistry: HF/aug-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	0.332
2	N	0.158
3	H	-0.270
4	H	-0.270
5	H	-0.270
6	H	0.106
7	H	0.106
8	H	0.106

	x	y	z	Total
	0.000	0.000	5.301	5.301
CHELPG
AIM
ESP

<r²>	33.336
(<r²>)^1/2	5.774

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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