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	hartrees
Energy at 0K	-83.085688
Energy at 298.15K	-83.092467
HF Energy	-83.085688
Nuclear repulsion energy	40.376601

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	3383	3337	0.34	116.51	0.00	0.00
2	A₁	2419	2386	60.11	116.32	0.03	0.05
3	A₁	1290	1272	90.80	16.83	0.27	0.43
4	A₁	1148	1133	78.52	5.23	0.64	0.78
5	A₁	661	652	7.16	1.73	0.28	0.44
6	A₂	270	266	0.00	0.00	0.75	0.86
7	E	3502	3454	24.57	58.38	0.75	0.86
7	E	3502	3454	24.57	58.38	0.75	0.86
8	E	2487	2453	203.45	50.92	0.75	0.86
8	E	2487	2453	203.45	50.92	0.75	0.86
9	E	1629	1607	26.24	9.92	0.75	0.86
9	E	1629	1607	26.24	9.92	0.75	0.86
10	E	1155	1139	0.65	18.52	0.75	0.86
10	E	1155	1139	0.65	18.52	0.75	0.86
11	E	1042	1028	37.84	11.15	0.75	0.86
11	E	1042	1028	37.84	11.15	0.75	0.86
12	E	625	617	4.17	0.56	0.75	0.86
12	E	625	617	4.17	0.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.930
N2	0.000	0.000	0.726
H3	0.000	-1.178	-1.243
H4	-1.021	0.589	-1.243
H5	1.021	0.589	-1.243
H6	0.000	0.956	1.098
H7	-0.828	-0.478	1.098
H8	0.828	-0.478	1.098

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6562	1.2193	1.2193	1.2193	2.2421	2.2421	2.2421
N2	1.6562		2.2949	2.2949	2.2949	1.0258	1.0258	1.0258
H3	1.2193	2.2949		2.0411	2.0411	3.1681	2.5801	2.5801
H4	1.2193	2.2949	2.0411		2.0411	2.5801	2.5801	3.1681
H5	1.2193	2.2949	2.0411	2.0411		2.5801	3.1681	2.5801
H6	2.2421	1.0258	3.1681	2.5801	2.5801		1.6559	1.6559
H7	2.2421	1.0258	2.5801	2.5801	3.1681	1.6559		1.6559
H8	2.2421	1.0258	2.5801	3.1681	2.5801	1.6559	1.6559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.255	B1	N2	H7	111.255
B1	N2	H8	111.255	N2	B1	H3	104.878
N2	B1	H4	104.878	N2	B1	H5	104.878
H3	B1	H4	113.648	H3	B1	H5	113.648
H4	B1	H5	113.648	H6	N2	H7	107.630
H6	N2	H8	107.630	H7	N2	H8	107.630

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

using model chemistry: PBEPBE/6-31G**

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	-0.086
2	N	-0.578
3	H	-0.085
4	H	-0.085
5	H	-0.085
6	H	0.306
7	H	0.306
8	H	0.306

<r²>	33.014
(<r²>)^1/2	5.746

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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