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	hartrees
Energy at 0K	-83.212630
Energy at 298.15K	-83.219496
HF Energy	-83.212630
Nuclear repulsion energy	40.635270

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	3479	3351	3.12	95.85	0.00	0.00
2	A₁	2433	2343	66.43	170.89	0.03	0.06
3	A₁	1340	1291	104.61	6.27	0.32	0.48
4	A₁	1180	1136	105.79	1.61	0.65	0.78
5	A₁	672	647	10.21	2.78	0.35	0.51
6	A₂	281	271	0.00	0.00	0.75	0.86
7	E	3586	3454	31.71	45.27	0.75	0.86
7	E	3586	3454	31.71	45.27	0.75	0.86
8	E	2491	2399	248.43	69.25	0.75	0.86
8	E	2491	2399	248.43	69.25	0.75	0.86
9	E	1667	1605	27.66	6.09	0.75	0.86
9	E	1667	1605	27.66	6.09	0.75	0.86
10	E	1178	1134	1.60	16.88	0.75	0.86
10	E	1178	1134	1.60	16.87	0.75	0.86
11	E	1070	1031	37.47	8.93	0.75	0.86
11	E	1070	1031	37.46	8.93	0.75	0.86
12	E	655	631	1.51	1.24	0.75	0.86
12	E	655	631	1.51	1.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.924
N2	0.000	0.000	0.725
H3	0.000	-1.169	-1.241
H4	-1.013	0.585	-1.241
H5	1.013	0.585	-1.241
H6	0.000	0.948	1.090
H7	-0.821	-0.474	1.090
H8	0.821	-0.474	1.090

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6486	1.2116	1.2116	1.2116	2.2261	2.2261	2.2261
N2	1.6486		2.2872	2.2872	2.2872	1.0163	1.0163	1.0163
H3	1.2116	2.2872		2.0254	2.0254	3.1494	2.5674	2.5674
H4	1.2116	2.2872	2.0254		2.0254	2.5674	2.5674	3.1494
H5	1.2116	2.2872	2.0254	2.0254		2.5674	3.1494	2.5674
H6	2.2261	1.0163	3.1494	2.5674	2.5674		1.6427	1.6427
H7	2.2261	1.0163	2.5674	2.5674	3.1494	1.6427		1.6427
H8	2.2261	1.0163	2.5674	3.1494	2.5674	1.6427	1.6427

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.070	B1	N2	H7	111.070
B1	N2	H8	111.070	N2	B1	H3	105.170
N2	B1	H4	105.170	N2	B1	H5	105.170
H3	B1	H4	113.408	H3	B1	H5	113.408
H4	B1	H5	113.409	H6	N2	H7	107.826
H6	N2	H8	107.826	H7	N2	H8	107.826

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

using model chemistry: B3PW91/6-311G**

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	-0.167
2	N	-0.378
3	H	-0.072
4	H	-0.072
5	H	-0.072
6	H	0.253
7	H	0.253
8	H	0.253

<r²>	33.068
(<r²>)^1/2	5.750

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

using model chemistry: B3PW91/6-311G**

States and conformations

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