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	hartrees
Energy at 0K	-83.197225
Energy at 298.15K	-83.203980
HF Energy	-83.197225
Nuclear repulsion energy	40.281532

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	3351	3339	0.03	151.21	0.01	0.01
2	A₁	2401	2392	52.89	275.45	0.02	0.03
3	A₁	1300	1296	91.75	3.77	0.28	0.43
4	A₁	1165	1161	136.14	2.31	0.21	0.35
5	A₁	613	611	11.74	4.91	0.38	0.55
6	A₂	249	249	0.00	0.00	0.75	0.86
7	E	3443	3431	23.91	45.39	0.75	0.86
7	E	3443	3431	23.90	45.39	0.75	0.86
8	E	2446	2437	248.77	74.24	0.75	0.86
8	E	2446	2437	248.78	74.24	0.75	0.86
9	E	1630	1624	24.09	3.92	0.75	0.86
9	E	1630	1624	24.09	3.91	0.75	0.86
10	E	1164	1160	5.24	3.57	0.75	0.86
10	E	1164	1160	5.23	3.56	0.75	0.86
11	E	1037	1033	25.80	1.29	0.75	0.86
11	E	1037	1033	25.80	1.29	0.75	0.86
12	E	632	630	1.57	0.32	0.75	0.86
12	E	632	630	1.57	0.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.941
N2	0.000	0.000	0.734
H3	0.000	-1.172	-1.250
H4	-1.015	0.586	-1.250
H5	1.015	0.586	-1.250
H6	0.000	0.953	1.105
H7	-0.826	-0.477	1.105
H8	0.826	-0.477	1.105

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6746	1.2118	1.2118	1.2118	2.2569	2.2569	2.2569
N2	1.6746		2.3043	2.3043	2.3043	1.0231	1.0231	1.0231
H3	1.2118	2.3043		2.0292	2.0292	3.1722	2.5908	2.5908
H4	1.2118	2.3043	2.0292		2.0292	2.5908	2.5908	3.1722
H5	1.2118	2.3043	2.0292	2.0292		2.5908	3.1722	2.5908
H6	2.2569	1.0231	3.1722	2.5908	2.5908		1.6514	1.6514
H7	2.2569	1.0231	2.5908	2.5908	3.1722	1.6514		1.6514
H8	2.2569	1.0231	2.5908	3.1722	2.5908	1.6514	1.6514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.267	B1	N2	H7	111.267
B1	N2	H8	111.267	N2	B1	H3	104.805
N2	B1	H4	104.805	N2	B1	H5	104.805
H3	B1	H4	113.707	H3	B1	H5	113.707
H4	B1	H5	113.707	H6	N2	H7	107.618
H6	N2	H8	107.618	H7	N2	H8	107.618

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

using model chemistry: BLYP/aug-cc-pVTZ

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	0.246
2	N	0.170
3	H	-0.211
4	H	-0.211
5	H	-0.211
6	H	0.072
7	H	0.072
8	H	0.072

	x	y	z	Total
	0.000	0.000	5.233	5.233
CHELPG
AIM
ESP

<r²>	33.804
(<r²>)^1/2	5.814

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

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