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	hartrees
Energy at 0K	-83.110894
Energy at 298.15K	-83.117754
HF Energy	-83.110894
Nuclear repulsion energy	40.629223

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	3506	3349	3.92	101.27	0.00	0.00
2	A₁	2458	2348	67.67	181.26	0.02	0.04
3	A₁	1345	1285	129.38	5.05	0.30	0.46
4	A₁	1176	1124	103.20	0.48	0.28	0.43
5	A₁	684	653	13.37	5.10	0.33	0.49
6	A₂	283	270	0.00	0.00	0.75	0.86
7	E	3631	3469	43.09	37.17	0.75	0.86
7	E	3631	3469	43.09	37.17	0.75	0.86
8	E	2518	2406	265.99	65.74	0.75	0.86
8	E	2518	2406	266.00	65.73	0.75	0.86
9	E	1679	1604	33.50	5.75	0.75	0.86
9	E	1679	1604	33.50	5.75	0.75	0.86
10	E	1179	1126	0.83	8.10	0.75	0.86
10	E	1179	1126	0.83	8.10	0.75	0.86
11	E	1070	1022	40.93	7.14	0.75	0.86
11	E	1070	1022	40.93	7.14	0.75	0.86
12	E	651	622	1.44	1.08	0.75	0.86
12	E	651	622	1.45	1.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.923
N2	0.000	0.000	0.724
H3	0.000	-1.172	-1.240
H4	-1.015	0.586	-1.240
H5	1.015	0.586	-1.240
H6	0.000	0.949	1.088
H7	-0.822	-0.475	1.088
H8	0.822	-0.475	1.088

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6473	1.2145	1.2145	1.2145	2.2236	2.2236	2.2236
N2	1.6473		2.2877	2.2877	2.2877	1.0164	1.0164	1.0164
H3	1.2145	2.2877		2.0306	2.0306	3.1496	2.5655	2.5655
H4	1.2145	2.2877	2.0306		2.0306	2.5655	2.5655	3.1496
H5	1.2145	2.2877	2.0306	2.0306		2.5655	3.1496	2.5655
H6	2.2236	1.0164	3.1496	2.5655	2.5655		1.6440	1.6440
H7	2.2236	1.0164	2.5655	2.5655	3.1496	1.6440		1.6440
H8	2.2236	1.0164	2.5655	3.1496	2.5655	1.6440	1.6440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	110.957	B1	N2	H7	110.957
B1	N2	H8	110.957	N2	B1	H3	105.136
N2	B1	H4	105.136	N2	B1	H5	105.136
H3	B1	H4	113.436	H3	B1	H5	113.436
H4	B1	H5	113.436	H6	N2	H7	107.945
H6	N2	H8	107.945	H7	N2	H8	107.945

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

using model chemistry: PBE1PBE/6-31+G**

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	-0.101
2	N	-0.834
3	H	-0.058
4	H	-0.058
5	H	-0.058
6	H	0.370
7	H	0.370
8	H	0.370

<r²>	33.126
(<r²>)^1/2	5.756

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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