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	hartrees
Energy at 0K	-82.148854
Energy at 298.15K	-82.155647
HF Energy	-82.148854
Nuclear repulsion energy	40.133704

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	3437	3437	2.80	75.45	0.00	0.00
2	A₁	2781	2781	20.88	30.49	0.04	0.08
3	A₁	1434	1434	68.34	18.95	0.37	0.54
4	A₁	1375	1375	116.30	1.03	0.38	0.55
5	A₁	736	736	1.80	1.63	0.36	0.53
6	A₂	267	267	0.00	0.00	0.75	0.86
7	E	3658	3658	5.25	39.47	0.75	0.86
7	E	3658	3658	5.25	39.49	0.75	0.86
8	E	2946	2946	57.65	19.10	0.75	0.86
8	E	2946	2946	57.65	19.10	0.75	0.86
9	E	1787	1787	11.22	14.06	0.75	0.86
9	E	1787	1787	11.21	14.06	0.75	0.86
10	E	1414	1414	10.98	12.00	0.75	0.86
10	E	1414	1414	10.97	12.00	0.75	0.86
11	E	1172	1172	40.09	7.11	0.75	0.86
11	E	1172	1172	40.09	7.11	0.75	0.86
12	E	703	703	18.51	1.50	0.75	0.86
12	E	703	703	18.51	1.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.946
N2	0.000	0.000	0.720
H3	0.000	-1.147	-1.233
H4	-0.993	0.574	-1.233
H5	0.993	0.574	-1.233
H6	0.000	0.978	1.131
H7	-0.847	-0.489	1.131
H8	0.847	-0.489	1.131

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6661	1.1824	1.1824	1.1824	2.2954	2.2954	2.2954
N2	1.6661		2.2648	2.2648	2.2648	1.0604	1.0604	1.0604
H3	1.1824	2.2648		1.9869	1.9869	3.1782	2.5955	2.5955
H4	1.1824	2.2648	1.9869		1.9869	2.5955	2.5955	3.1782
H5	1.1824	2.2648	1.9869	1.9869		2.5955	3.1782	2.5955
H6	2.2954	1.0604	3.1782	2.5955	2.5955		1.6932	1.6932
H7	2.2954	1.0604	2.5955	2.5955	3.1782	1.6932		1.6932
H8	2.2954	1.0604	2.5955	3.1782	2.5955	1.6932	1.6932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	112.792	B1	N2	H7	112.792
B1	N2	H8	112.792	N2	B1	H3	104.034
N2	B1	H4	104.034	N2	B1	H5	104.034
H3	B1	H4	114.317	H3	B1	H5	114.317
H4	B1	H5	114.317	H6	N2	H7	105.956
H6	N2	H8	105.956	H7	N2	H8	105.956

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

using model chemistry: B97D3/STO-3G

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	-0.016
2	N	-0.359
3	H	-0.115
4	H	-0.115
5	H	-0.115
6	H	0.240
7	H	0.240
8	H	0.240

<r²>	32.217
(<r²>)^1/2	5.676

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

using model chemistry: B97D3/STO-3G

States and conformations

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