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	hartrees
Energy at 0K	-83.187299
Energy at 298.15K	-83.194077
HF Energy	-83.187299
Nuclear repulsion energy	40.198388

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	3355	3342	0.43	112.33	0.00	0.00
2	A₁	2397	2388	61.73	165.23	0.03	0.06
3	A₁	1311	1305	82.37	9.06	0.30	0.46
4	A₁	1161	1156	116.51	1.34	0.53	0.69
5	A₁	607	604	12.09	2.63	0.37	0.54
6	A₂	269	268	0.00	0.00	0.75	0.86
7	E	3449	3436	19.16	54.54	0.75	0.86
7	E	3449	3436	19.16	54.54	0.75	0.86
8	E	2445	2435	242.62	70.17	0.75	0.86
8	E	2445	2435	242.62	70.17	0.75	0.86
9	E	1633	1627	24.58	7.03	0.75	0.86
9	E	1633	1627	24.58	7.03	0.75	0.86
10	E	1159	1155	3.12	15.47	0.75	0.86
10	E	1159	1155	3.11	15.47	0.75	0.86
11	E	1041	1037	34.16	10.45	0.75	0.86
11	E	1041	1037	34.16	10.45	0.75	0.86
12	E	636	633	1.67	1.20	0.75	0.86
12	E	636	633	1.67	1.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.944
N2	0.000	0.000	0.735
H3	0.000	-1.173	-1.251
H4	-1.016	0.586	-1.251
H5	1.016	0.586	-1.251
H6	0.000	0.955	1.109
H7	-0.827	-0.478	1.109
H8	0.827	-0.478	1.109

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6792	1.2126	1.2126	1.2126	2.2638	2.2638	2.2638
N2	1.6792		2.3072	2.3072	2.3072	1.0255	1.0255	1.0255
H3	1.2126	2.3072		2.0316	2.0316	3.1778	2.5956	2.5956
H4	1.2126	2.3072	2.0316		2.0316	2.5956	2.5956	3.1778
H5	1.2126	2.3072	2.0316	2.0316		2.5956	3.1778	2.5956
H6	2.2638	1.0255	3.1778	2.5956	2.5956		1.6545	1.6545
H7	2.2638	1.0255	2.5956	2.5956	3.1778	1.6545		1.6545
H8	2.2638	1.0255	2.5956	3.1778	2.5956	1.6545	1.6545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.338	B1	N2	H7	111.338
B1	N2	H8	111.338	N2	B1	H3	104.692
N2	B1	H4	104.692	N2	B1	H5	104.692
H3	B1	H4	113.798	H3	B1	H5	113.798
H4	B1	H5	113.798	H6	N2	H7	107.541
H6	N2	H8	107.541	H7	N2	H8	107.541

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

using model chemistry: BLYP/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	-0.059
2	N	-0.362
3	H	-0.101
4	H	-0.101
5	H	-0.101
6	H	0.241
7	H	0.241
8	H	0.241

<r²>	33.826
(<r²>)^1/2	5.816

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

using model chemistry: BLYP/6-311G**

States and conformations

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