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	hartrees
Energy at 0K	-83.195886
Energy at 298.15K	-83.202712
HF Energy	-83.195886
Nuclear repulsion energy	40.566289

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	3469	3346	1.11	129.43	0.00	0.01
2	A₁	2429	2343	56.06	255.89	0.02	0.03
3	A₁	1311	1265	118.24	2.30	0.30	0.46
4	A₁	1173	1131	113.53	1.42	0.12	0.22
5	A₁	671	648	9.20	4.99	0.34	0.50
6	A₂	262	253	0.00	0.00	0.75	0.86
7	E	3586	3459	32.72	38.71	0.75	0.86
7	E	3586	3459	32.72	38.71	0.75	0.86
8	E	2492	2404	255.94	66.51	0.75	0.86
8	E	2492	2404	255.94	66.52	0.75	0.86
9	E	1641	1583	25.98	3.33	0.75	0.86
9	E	1641	1583	25.98	3.33	0.75	0.86
10	E	1169	1128	3.70	4.51	0.75	0.86
10	E	1169	1128	3.70	4.51	0.75	0.86
11	E	1057	1020	28.72	1.06	0.75	0.86
11	E	1057	1020	28.72	1.06	0.75	0.86
12	E	644	621	1.59	0.27	0.75	0.86
12	E	644	621	1.59	0.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.923
N2	0.000	0.000	0.723
H3	0.000	-1.178	-1.240
H4	-1.021	0.589	-1.240
H5	1.021	0.589	-1.240
H6	0.000	0.950	1.091
H7	-0.822	-0.475	1.091
H8	0.822	-0.475	1.091

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6468	1.2201	1.2201	1.2201	2.2268	2.2268	2.2268
N2	1.6468		2.2896	2.2896	2.2896	1.0182	1.0182	1.0182
H3	1.2201	2.2896		2.0411	2.0411	3.1559	2.5696	2.5696
H4	1.2201	2.2896	2.0411		2.0411	2.5696	2.5696	3.1559
H5	1.2201	2.2896	2.0411	2.0411		2.5696	3.1559	2.5696
H6	2.2268	1.0182	3.1559	2.5696	2.5696		1.6448	1.6448
H7	2.2268	1.0182	2.5696	2.5696	3.1559	1.6448		1.6448
H8	2.2268	1.0182	2.5696	3.1559	2.5696	1.6448	1.6448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.152	B1	N2	H7	111.152
B1	N2	H8	111.152	N2	B1	H3	105.026
N2	B1	H4	105.025	N2	B1	H5	105.025
H3	B1	H4	113.527	H3	B1	H5	113.527
H4	B1	H5	113.527	H6	N2	H7	107.739
H6	N2	H8	107.739	H7	N2	H8	107.739

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

using model chemistry: B3PW91/aug-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	-1.926
2	N	0.060
3	H	0.566
4	H	0.566
5	H	0.566
6	H	0.056
7	H	0.056
8	H	0.056

	x	y	z	Total
	0.000	0.000	5.323	5.323
CHELPG
AIM
ESP

<r²>	33.191
(<r²>)^1/2	5.761

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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