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	hartrees
Energy at 0K	-82.160785
Energy at 298.15K	-82.167653
HF Energy	-82.160785
Nuclear repulsion energy	40.520320

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	3600	3600	0.44	57.99	0.01	0.01
2	A₁	2883	2883	23.18	28.03	0.06	0.11
3	A₁	1466	1466	116.51	10.90	0.41	0.58
4	A₁	1418	1418	103.30	1.07	0.36	0.53
5	A₁	782	782	2.73	2.48	0.33	0.50
6	A₂	269	269	0.00	0.00	0.75	0.86
7	E	3821	3821	15.21	31.07	0.75	0.86
7	E	3821	3821	15.20	31.16	0.75	0.86
8	E	3057	3057	53.37	17.80	0.75	0.86
8	E	3057	3057	53.23	17.80	0.75	0.86
9	E	1821	1821	14.97	13.14	0.75	0.86
9	E	1821	1821	14.89	13.12	0.75	0.86
10	E	1461	1461	9.61	12.19	0.75	0.86
10	E	1461	1461	9.53	12.21	0.75	0.86
11	E	1211	1211	42.50	7.27	0.75	0.86
11	E	1211	1211	42.48	7.25	0.75	0.86
12	E	737	737	17.68	1.04	0.75	0.86
12	E	737	737	17.64	1.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.932
N2	0.000	0.000	0.716
H3	0.000	-1.137	-1.224
H4	-0.984	0.568	-1.224
H5	0.984	0.568	-1.224
H6	0.000	0.975	1.109
H7	-0.844	-0.487	1.109
H8	0.844	-0.487	1.109

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6480	1.1734	1.1734	1.1734	2.2618	2.2618	2.2618
N2	1.6480		2.2483	2.2483	2.2483	1.0508	1.0508	1.0508
H3	1.1734	2.2483		1.9685	1.9685	3.1463	2.5645	2.5645
H4	1.1734	2.2483	1.9685		1.9685	2.5645	2.5645	3.1463
H5	1.1734	2.2483	1.9685	1.9685		2.5645	3.1463	2.5645
H6	2.2618	1.0508	3.1463	2.5645	2.5645		1.6880	1.6880
H7	2.2618	1.0508	2.5645	2.5645	3.1463	1.6880		1.6880
H8	2.2618	1.0508	2.5645	3.1463	2.5645	1.6880	1.6880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.966	B1	N2	H7	111.966
B1	N2	H8	111.966	N2	B1	H3	104.404
N2	B1	H4	104.404	N2	B1	H5	104.404
H3	B1	H4	114.028	H3	B1	H5	114.028
H4	B1	H5	114.027	H6	N2	H7	106.866
H6	N2	H8	106.866	H7	N2	H8	106.866

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

using model chemistry: wB97X-D/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	-0.038
2	N	-0.374
3	H	-0.111
4	H	-0.111
5	H	-0.111
6	H	0.248
7	H	0.248
8	H	0.248

	x	y	z
x	1.639	0.000	0.000
y	0.000	1.639	-0.001
z	0.000	-0.001	1.566

<r²>	31.719
(<r²>)^1/2	5.632

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

using model chemistry: wB97X-D/STO-3G

States and conformations

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