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	hartrees
Energy at 0K	-82.739451
Energy at 298.15K	-82.746355
HF Energy	-82.739451
Nuclear repulsion energy	40.312548

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	3414	3259	4.42	82.02	0.01	0.01
2	A₁	2484	2371	52.62	115.55	0.03	0.06
3	A₁	1364	1303	169.74	10.76	0.20	0.33
4	A₁	1190	1136	75.31	10.29	0.72	0.84
5	A₁	709	677	7.62	1.65	0.26	0.41
6	A₂	270	258	0.00	0.00	0.75	0.86
7	E	3531	3371	39.87	46.22	0.75	0.86
7	E	3531	3371	39.87	46.22	0.75	0.86
8	E	2559	2443	191.26	45.30	0.75	0.86
8	E	2559	2443	191.26	45.30	0.75	0.86
9	E	1741	1662	38.86	11.41	0.75	0.86
9	E	1741	1662	38.87	11.41	0.75	0.86
10	E	1201	1147	0.08	22.46	0.75	0.86
10	E	1201	1147	0.08	22.46	0.75	0.86
11	E	1099	1049	53.45	14.22	0.75	0.86
11	E	1099	1049	53.45	14.22	0.75	0.86
12	E	681	651	3.56	0.64	0.75	0.86
12	E	681	651	3.56	0.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.931
N2	0.000	0.000	0.739
H3	0.000	-1.171	-1.251
H4	-1.014	0.585	-1.251
H5	1.014	0.585	-1.251
H6	0.000	0.967	1.080
H7	-0.837	-0.483	1.080
H8	0.837	-0.483	1.080

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6697	1.2140	1.2140	1.2140	2.2308	2.2308	2.2308
N2	1.6697		2.3089	2.3089	2.3089	1.0250	1.0250	1.0250
H3	1.2140	2.3089		2.0281	2.0281	3.1626	2.5703	2.5703
H4	1.2140	2.3089	2.0281		2.0281	2.5703	2.5703	3.1626
H5	1.2140	2.3089	2.0281	2.0281		2.5703	3.1626	2.5703
H6	2.2308	1.0250	3.1626	2.5703	2.5703		1.6743	1.6743
H7	2.2308	1.0250	2.5703	2.5703	3.1626	1.6743		1.6743
H8	2.2308	1.0250	2.5703	3.1626	2.5703	1.6743	1.6743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	109.425	B1	N2	H7	109.425
B1	N2	H8	109.425	N2	B1	H3	105.301
N2	B1	H4	105.301	N2	B1	H5	105.301
H3	B1	H4	113.300	H3	B1	H5	113.300
H4	B1	H5	113.300	H6	N2	H7	109.517
H6	N2	H8	109.517	H7	N2	H8	109.517

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

using model chemistry: mPW1PW91/3-21G

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	-0.281
2	N	-0.767
3	H	-0.013
4	H	-0.013
5	H	-0.013
6	H	0.363
7	H	0.363
8	H	0.363

<r²>	33.208
(<r²>)^1/2	5.763

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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