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	hartrees
Energy at 0K	-83.205767
Energy at 298.15K	-83.212658
HF Energy	-83.205767
Nuclear repulsion energy	40.652891

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	3520	3520	4.06	81.17	0.00	0.00
2	A₁	2429	2429	71.93	156.16	0.04	0.08
3	A₁	1388	1388	139.92	4.11	0.38	0.55
4	A₁	1186	1186	107.72	2.23	0.64	0.78
5	A₁	666	666	13.31	3.72	0.36	0.53
6	A₂	289	289	0.00	0.00	0.75	0.86
7	E	3629	3629	27.54	41.53	0.75	0.86
7	E	3629	3629	27.54	41.56	0.75	0.86
8	E	2490	2490	274.30	68.13	0.75	0.86
8	E	2490	2490	274.83	68.30	0.75	0.86
9	E	1734	1734	34.82	6.29	0.75	0.86
9	E	1734	1734	34.82	6.29	0.75	0.86
10	E	1190	1190	2.00	18.81	0.75	0.86
10	E	1190	1190	1.99	18.78	0.75	0.86
11	E	1088	1088	45.38	10.73	0.75	0.86
11	E	1088	1088	45.42	10.71	0.75	0.86
12	E	671	671	1.01	1.42	0.75	0.86
12	E	671	671	0.99	1.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.923
N2	0.000	0.000	0.725
H3	0.000	-1.173	-1.239
H4	-1.016	0.586	-1.239
H5	1.016	0.586	-1.239
H6	0.000	0.948	1.086
H7	-0.821	-0.474	1.086
H8	0.821	-0.474	1.086

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6486	1.2143	1.2143	1.2143	2.2215	2.2215	2.2215
N2	1.6486		2.2873	2.2873	2.2873	1.0142	1.0142	1.0142
H3	1.2143	2.2873		2.0311	2.0311	3.1463	2.5621	2.5621
H4	1.2143	2.2873	2.0311		2.0311	2.5621	2.5621	3.1463
H5	1.2143	2.2873	2.0311	2.0311		2.5621	3.1463	2.5621
H6	2.2215	1.0142	3.1463	2.5621	2.5621		1.6419	1.6419
H7	2.2215	1.0142	2.5621	2.5621	3.1463	1.6419		1.6419
H8	2.2215	1.0142	2.5621	3.1463	2.5621	1.6419	1.6419

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	110.822	B1	N2	H7	110.823
B1	N2	H8	110.823	N2	B1	H3	105.047
N2	B1	H4	105.047	N2	B1	H5	105.047
H3	B1	H4	113.510	H3	B1	H5	113.510
H4	B1	H5	113.510	H6	N2	H7	108.087
H6	N2	H8	108.087	H7	N2	H8	108.087

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

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	B	-0.254
2	N	-0.878
3	H	-0.019
4	H	-0.019
5	H	-0.019
6	H	0.396
7	H	0.396
8	H	0.396

<r²>	33.132
(<r²>)^1/2	5.756

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

using model chemistry: wB97X-D/6-311G*

States and conformations

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