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	hartrees
Energy at 0K	-83.117045
Energy at 298.15K	-83.123944
HF Energy	-83.117045
Nuclear repulsion energy	40.733426

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	3512	3367	2.89	89.97	0.00	0.00
2	A₁	2433	2332	66.85	156.62	0.04	0.07
3	A₁	1387	1329	123.86	5.96	0.37	0.54
4	A₁	1173	1124	98.10	2.15	0.66	0.79
5	A₁	693	665	8.65	2.89	0.35	0.52
6	A₂	293	281	0.00	0.00	0.75	0.86
7	E	3620	3470	27.51	45.95	0.75	0.86
7	E	3620	3470	27.51	45.95	0.75	0.86
8	E	2494	2391	249.41	67.36	0.75	0.86
8	E	2494	2391	249.42	67.36	0.75	0.86
9	E	1732	1660	34.15	6.53	0.75	0.86
9	E	1732	1660	34.15	6.53	0.75	0.86
10	E	1175	1127	0.76	18.64	0.75	0.86
10	E	1175	1127	0.76	18.64	0.75	0.86
11	E	1086	1041	43.25	8.87	0.75	0.86
11	E	1086	1041	43.25	8.87	0.75	0.86
12	E	665	638	1.32	1.19	0.75	0.86
12	E	665	638	1.32	1.19	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.919
N2	0.000	0.000	0.721
H3	0.000	-1.172	-1.237
H4	-1.015	0.586	-1.237
H5	1.015	0.586	-1.237
H6	0.000	0.947	1.085
H7	-0.820	-0.474	1.085
H8	0.820	-0.474	1.085

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6402	1.2139	1.2139	1.2139	2.2162	2.2162	2.2162
N2	1.6402		2.2818	2.2818	2.2818	1.0144	1.0144	1.0144
H3	1.2139	2.2818		2.0291	2.0291	3.1430	2.5593	2.5593
H4	1.2139	2.2818	2.0291		2.0291	2.5593	2.5593	3.1430
H5	1.2139	2.2818	2.0291	2.0291		2.5593	3.1430	2.5593
H6	2.2162	1.0144	3.1430	2.5593	2.5593		1.6403	1.6403
H7	2.2162	1.0144	2.5593	2.5593	3.1430	1.6403		1.6403
H8	2.2162	1.0144	2.5593	3.1430	2.5593	1.6403	1.6403

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	110.999	B1	N2	H7	110.999
B1	N2	H8	110.999	N2	B1	H3	105.186
N2	B1	H4	105.186	N2	B1	H5	105.186
H3	B1	H4	113.395	H3	B1	H5	113.395
H4	B1	H5	113.395	H6	N2	H7	107.901
H6	N2	H8	107.901	H7	N2	H8	107.901

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

using model chemistry: PBE1PBE/6-311G*

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	-0.297
2	N	-0.887
3	H	-0.003
4	H	-0.003
5	H	-0.003
6	H	0.398
7	H	0.398
8	H	0.398

<r²>	33.008
(<r²>)^1/2	5.745

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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