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	hartrees
Energy at 0K	-83.161655
Energy at 298.15K	-83.168392
HF Energy	-83.161655
Nuclear repulsion energy	40.120660

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	3378	3312	0.63	106.72	0.00	0.00
2	A₁	2400	2353	67.06	115.08	0.03	0.06
3	A₁	1333	1307	98.49	12.70	0.26	0.41
4	A₁	1162	1139	103.58	5.08	0.66	0.80
5	A₁	600	588	14.15	1.77	0.28	0.44
6	A₂	261	256	0.00	0.00	0.75	0.86
7	E	3500	3432	19.70	57.12	0.75	0.86
7	E	3500	3432	19.70	57.13	0.75	0.86
8	E	2464	2416	249.14	51.45	0.75	0.86
8	E	2464	2416	249.21	51.47	0.75	0.86
9	E	1686	1652	27.34	9.66	0.75	0.86
9	E	1686	1652	27.34	9.67	0.75	0.86
10	E	1171	1148	4.13	16.71	0.75	0.86
10	E	1171	1148	4.14	16.71	0.75	0.86
11	E	1045	1024	42.03	14.24	0.75	0.86
11	E	1045	1024	42.02	14.24	0.75	0.86
12	E	627	615	3.66	0.58	0.75	0.86
12	E	627	615	3.66	0.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.949
N2	0.000	0.000	0.737
H3	0.000	-1.183	-1.247
H4	-1.025	0.591	-1.247
H5	1.025	0.591	-1.247
H6	0.000	0.953	1.109
H7	-0.826	-0.477	1.109
H8	0.826	-0.477	1.109

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6863	1.2198	1.2198	1.2198	2.2682	2.2682	2.2682
N2	1.6863		2.3097	2.3097	2.3097	1.0232	1.0232	1.0232
H3	1.2198	2.3097		2.0490	2.0490	3.1801	2.5941	2.5941
H4	1.2198	2.3097	2.0490		2.0490	2.5941	2.5941	3.1801
H5	1.2198	2.3097	2.0490	2.0490		2.5941	3.1801	2.5941
H6	2.2682	1.0232	3.1801	2.5941	2.5941		1.6512	1.6512
H7	2.2682	1.0232	2.5941	2.5941	3.1801	1.6512		1.6512
H8	2.2682	1.0232	2.5941	3.1801	2.5941	1.6512	1.6512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.309	B1	N2	H7	111.309
B1	N2	H8	111.309	N2	B1	H3	104.114
N2	B1	H4	104.114	N2	B1	H5	104.114
H3	B1	H4	114.256	H3	B1	H5	114.256
H4	B1	H5	114.256	H6	N2	H7	107.573
H6	N2	H8	107.573	H7	N2	H8	107.573

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

using model chemistry: B97D3/6-31G*

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	-0.060
2	N	-0.777
3	H	-0.083
4	H	-0.083
5	H	-0.083
6	H	0.362
7	H	0.362
8	H	0.362

<r²>	33.422
(<r²>)^1/2	5.781

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

using model chemistry: B97D3/6-31G*

States and conformations

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