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	hartrees
Energy at 0K	-83.164686
Energy at 298.15K	-83.171546
HF Energy	-83.164686
Nuclear repulsion energy	40.372567

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	3511	3511	4.02	80.07	0.01	0.02
2	A₁	2460	2460	65.88	119.74	0.03	0.07
3	A₁	1373	1373	217.57	6.13	0.14	0.24
4	A₁	1200	1200	107.06	8.39	0.73	0.84
5	A₁	652	652	23.19	2.19	0.26	0.41
6	A₂	256	256	0.00	0.00	0.75	0.86
7	E	3658	3658	36.16	41.75	0.75	0.86
7	E	3658	3658	36.19	41.78	0.75	0.86
8	E	2533	2533	263.77	47.34	0.75	0.86
8	E	2533	2533	264.16	47.44	0.75	0.86
9	E	1740	1740	48.21	9.24	0.75	0.86
9	E	1740	1740	48.24	9.24	0.75	0.86
10	E	1211	1211	1.86	21.68	0.75	0.86
10	E	1211	1211	1.86	21.64	0.75	0.86
11	E	1099	1099	53.86	17.57	0.75	0.86
11	E	1099	1099	53.86	17.55	0.75	0.86
12	E	686	686	1.93	0.88	0.75	0.86
12	E	685	685	1.92	0.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.934
N2	0.000	0.000	0.743
H3	0.000	-1.172	-1.249
H4	-1.015	0.586	-1.249
H5	1.015	0.586	-1.249
H6	0.000	0.962	1.072
H7	-0.833	-0.481	1.072
H8	0.833	-0.481	1.072

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6763	1.2141	1.2141	1.2141	2.2246	2.2246	2.2246
N2	1.6763		2.3115	2.3115	2.3115	1.0165	1.0165	1.0165
H3	1.2141	2.3115		2.0306	2.0306	3.1535	2.5618	2.5618
H4	1.2141	2.3115	2.0306		2.0306	2.5618	2.5618	3.1535
H5	1.2141	2.3115	2.0306	2.0306		2.5618	3.1535	2.5618
H6	2.2246	1.0165	3.1535	2.5618	2.5618		1.6654	1.6654
H7	2.2246	1.0165	2.5618	2.5618	3.1535	1.6654		1.6654
H8	2.2246	1.0165	2.5618	3.1535	2.5618	1.6654	1.6654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	108.929	B1	N2	H7	108.929
B1	N2	H8	108.929	N2	B1	H3	105.076
N2	B1	H4	105.076	N2	B1	H5	105.076
H3	B1	H4	113.486	H3	B1	H5	113.486
H4	B1	H5	113.486	H6	N2	H7	110.008
H6	N2	H8	110.008	H7	N2	H8	110.008

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

using model chemistry: wB97X-D/6-31G

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	0.007
2	N	-0.847
3	H	-0.093
4	H	-0.093
5	H	-0.093
6	H	0.373
7	H	0.373
8	H	0.373

	x	y	z
x	3.510	0.000	0.000
y	0.000	3.511	-0.000
z	0.000	-0.000	3.037

<r²>	33.160
(<r²>)^1/2	5.758

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

using model chemistry: wB97X-D/6-31G

States and conformations

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