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	hartrees
Energy at 0K	-82.739446
Energy at 298.15K	-82.746344
HF Energy	-82.739446
Nuclear repulsion energy	40.236128

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	3442	3442	6.93	74.50	0.01	0.02
2	A₁	2479	2479	53.95	112.67	0.04	0.07
3	A₁	1366	1366	195.52	7.36	0.18	0.31
4	A₁	1198	1198	81.36	10.35	0.72	0.84
5	A₁	688	688	11.30	2.09	0.24	0.39
6	A₂	264	264	0.00	0.00	0.75	0.86
7	E	3559	3559	43.17	42.60	0.75	0.86
7	E	3559	3559	43.20	42.59	0.75	0.86
8	E	2559	2559	194.27	43.88	0.75	0.86
8	E	2558	2558	194.62	43.98	0.75	0.86
9	E	1744	1744	41.46	10.82	0.75	0.86
9	E	1744	1744	41.48	10.81	0.75	0.86
10	E	1208	1208	0.33	22.48	0.75	0.86
10	E	1208	1208	0.33	22.45	0.75	0.86
11	E	1099	1099	53.32	15.55	0.75	0.86
11	E	1099	1099	53.32	15.54	0.75	0.86
12	E	690	690	3.31	0.71	0.75	0.86
12	E	690	690	3.30	0.71	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.935
N2	0.000	0.000	0.743
H3	0.000	-1.173	-1.254
H4	-1.016	0.587	-1.254
H5	1.016	0.587	-1.254
H6	0.000	0.967	1.078
H7	-0.838	-0.484	1.078
H8	0.838	-0.484	1.078

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6784	1.2157	1.2157	1.2157	2.2338	2.2338	2.2338
N2	1.6784		2.3160	2.3160	2.3160	1.0237	1.0237	1.0237
H3	1.2157	2.3160		2.0322	2.0322	3.1654	2.5719	2.5719
H4	1.2157	2.3160	2.0322		2.0322	2.5719	2.5719	3.1654
H5	1.2157	2.3160	2.0322	2.0322		2.5719	3.1654	2.5719
H6	2.2338	1.0237	3.1654	2.5719	2.5719		1.6755	1.6755
H7	2.2338	1.0237	2.5719	2.5719	3.1654	1.6755		1.6755
H8	2.2338	1.0237	2.5719	3.1654	2.5719	1.6755	1.6755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	109.103	B1	N2	H7	109.103
B1	N2	H8	109.103	N2	B1	H3	105.181
N2	B1	H4	105.181	N2	B1	H5	105.181
H3	B1	H4	113.400	H3	B1	H5	113.400
H4	B1	H5	113.400	H6	N2	H7	109.837
H6	N2	H8	109.837	H7	N2	H8	109.837

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

using model chemistry: wB97X-D/3-21G

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	-0.258
2	N	-0.768
3	H	-0.021
4	H	-0.021
5	H	-0.021
6	H	0.363
7	H	0.363
8	H	0.363

<r²>	33.327
(<r²>)^1/2	5.773

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

using model chemistry: wB97X-D/3-21G

States and conformations

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