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	hartrees
Energy at 0K	-83.186802
Energy at 298.15K	-83.193597
HF Energy	-83.186802
Nuclear repulsion energy	40.272435

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	3404	3404	0.18	102.76	0.00	0.00
2	A₁	2355	2355	66.95	158.24	0.03	0.07
3	A₁	1350	1350	100.53	7.99	0.34	0.50
4	A₁	1151	1151	112.49	1.64	0.61	0.76
5	A₁	609	609	12.91	2.46	0.39	0.56
6	A₂	278	278	0.00	0.00	0.75	0.86
7	E	3511	3511	15.37	52.19	0.75	0.86
7	E	3511	3511	15.37	52.20	0.75	0.86
8	E	2413	2413	271.76	71.88	0.75	0.86
8	E	2413	2413	271.87	71.90	0.75	0.86
9	E	1704	1704	30.17	7.14	0.75	0.86
9	E	1704	1704	30.17	7.14	0.75	0.86
10	E	1153	1153	3.14	16.56	0.75	0.86
10	E	1153	1153	3.14	16.56	0.75	0.86
11	E	1052	1052	41.84	11.64	0.75	0.86
11	E	1052	1052	41.83	11.63	0.75	0.86
12	E	644	644	1.49	1.23	0.75	0.86
12	E	644	644	1.49	1.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.942
N2	0.000	0.000	0.735
H3	0.000	-1.180	-1.247
H4	-1.022	0.590	-1.247
H5	1.022	0.590	-1.247
H6	0.000	0.950	1.103
H7	-0.823	-0.475	1.103
H8	0.823	-0.475	1.103

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6764	1.2187	1.2187	1.2187	2.2546	2.2546	2.2546
N2	1.6764		2.3063	2.3063	2.3063	1.0192	1.0192	1.0192
H3	1.2187	2.3063		2.0435	2.0435	3.1717	2.5875	2.5875
H4	1.2187	2.3063	2.0435		2.0435	2.5875	2.5875	3.1717
H5	1.2187	2.3063	2.0435	2.0435		2.5875	3.1717	2.5875
H6	2.2546	1.0192	3.1717	2.5875	2.5875		1.6463	1.6463
H7	2.2546	1.0192	2.5875	2.5875	3.1717	1.6463		1.6463
H8	2.2546	1.0192	2.5875	3.1717	2.5875	1.6463	1.6463

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.167	B1	N2	H7	111.167
B1	N2	H8	111.167	N2	B1	H3	104.509
N2	B1	H4	104.509	N2	B1	H5	104.509
H3	B1	H4	113.945	H3	B1	H5	113.945
H4	B1	H5	113.945	H6	N2	H7	107.723
H6	N2	H8	107.723	H7	N2	H8	107.723

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

using model chemistry: B97D3/6-311G*

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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You are here: Calculated > Energy > Optimized > Energy

Number	Element	Mulliken
1	B	-0.203
2	N	-0.849
3	H	-0.028
4	H	-0.028
5	H	-0.028
6	H	0.379
7	H	0.379
8	H	0.379

<r²>	33.672
(<r²>)^1/2	5.803

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

using model chemistry: B97D3/6-311G*

States and conformations

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