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	hartrees
Energy at 0K	-82.156326
Energy at 298.15K	-82.163207
HF Energy	-82.156326
Nuclear repulsion energy	40.657989

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	3619	3619	1.60	56.14	0.01	0.02
2	A₁	2918	2918	21.67	27.61	0.06	0.11
3	A₁	1465	1465	122.70	10.00	0.43	0.60
4	A₁	1424	1424	108.36	1.06	0.38	0.55
5	A₁	811	811	1.81	2.58	0.34	0.51
6	A₂	270	270	0.00	0.00	0.75	0.86
7	E	3838	3838	22.67	30.23	0.75	0.86
7	E	3838	3838	22.70	30.10	0.75	0.86
8	E	3091	3091	49.79	17.48	0.75	0.86
8	E	3091	3091	49.73	17.44	0.75	0.86
9	E	1818	1818	15.23	13.43	0.75	0.86
9	E	1818	1818	15.24	13.43	0.75	0.86
10	E	1465	1465	11.08	12.67	0.75	0.86
10	E	1465	1465	10.19	12.72	0.75	0.86
11	E	1217	1217	44.10	7.75	0.75	0.86
11	E	1217	1217	44.08	7.74	0.75	0.86
12	E	735	735	17.10	1.06	0.75	0.86
12	E	735	735	17.07	1.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.929
N2	0.000	0.000	0.714
H3	0.000	-1.131	-1.220
H4	-0.980	0.566	-1.220
H5	0.980	0.566	-1.220
H6	0.000	0.974	1.102
H7	-0.843	-0.487	1.102
H8	0.843	-0.487	1.102

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6426	1.1680	1.1680	1.1680	2.2526	2.2526	2.2526
N2	1.6426		2.2400	2.2400	2.2400	1.0484	1.0484	1.0484
H3	1.1680	2.2400		1.9594	1.9594	3.1340	2.5530	2.5530
H4	1.1680	2.2400	1.9594		1.9594	2.5530	2.5530	3.1340
H5	1.1680	2.2400	1.9594	1.9594		2.5530	3.1340	2.5530
H6	2.2526	1.0484	3.1340	2.5530	2.5530		1.6864	1.6864
H7	2.2526	1.0484	2.5530	2.5530	3.1340	1.6864		1.6864
H8	2.2526	1.0484	2.5530	3.1340	2.5530	1.6864	1.6864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.759	B1	N2	H7	111.759
B1	N2	H8	111.759	N2	B1	H3	104.409
N2	B1	H4	104.409	N2	B1	H5	104.409
H3	B1	H4	114.023	H3	B1	H5	114.023
H4	B1	H5	114.023	H6	N2	H7	107.090
H6	N2	H8	107.090	H7	N2	H8	107.090

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

using model chemistry: M06-2X/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	-0.028
2	N	-0.375
3	H	-0.115
4	H	-0.115
5	H	-0.115
6	H	0.249
7	H	0.249
8	H	0.249

<r²>	31.565
(<r²>)^1/2	5.618

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

using model chemistry: M06-2X/STO-3G

States and conformations

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