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	hartrees
Energy at 0K	-83.224692
Energy at 298.15K	-83.231550
HF Energy	-83.224692
Nuclear repulsion energy	40.724909

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	3504	3350	3.83	98.84	0.00	0.00
2	A₁	2444	2337	65.82	203.36	0.03	0.06
3	A₁	1337	1278	125.57	2.38	0.30	0.46
4	A₁	1199	1146	116.83	0.42	0.73	0.84
5	A₁	673	644	11.45	4.56	0.30	0.47
6	A₂	264	252	0.00	0.00	0.75	0.86
7	E	3615	3456	36.82	35.04	0.75	0.86
7	E	3615	3456	36.87	35.04	0.75	0.86
8	E	2502	2392	253.98	62.56	0.75	0.86
8	E	2502	2392	254.59	62.66	0.75	0.86
9	E	1674	1600	27.76	3.96	0.75	0.86
9	E	1674	1600	27.85	3.94	0.75	0.86
10	E	1198	1145	2.57	11.12	0.75	0.86
10	E	1198	1145	2.71	11.12	0.75	0.86
11	E	1076	1028	32.95	5.27	0.75	0.86
11	E	1076	1028	33.05	5.27	0.75	0.86
12	E	658	629	1.50	0.85	0.75	0.86
12	E	658	629	1.47	0.85	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.921
N2	0.000	0.000	0.724
H3	0.000	-1.168	-1.239
H4	-1.012	0.584	-1.239
H5	1.012	0.584	-1.239
H6	0.000	0.947	1.084
H7	-0.820	-0.473	1.084
H8	0.820	-0.473	1.084

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6456	1.2107	1.2107	1.2107	2.2178	2.2178	2.2178
N2	1.6456		2.2842	2.2842	2.2842	1.0129	1.0129	1.0129
H3	1.2107	2.2842		2.0238	2.0238	3.1415	2.5593	2.5593
H4	1.2107	2.2842	2.0238		2.0238	2.5593	2.5593	3.1415
H5	1.2107	2.2842	2.0238	2.0238		2.5593	3.1415	2.5593
H6	2.2178	1.0129	3.1415	2.5593	2.5593		1.6399	1.6399
H7	2.2178	1.0129	2.5593	2.5593	3.1415	1.6399		1.6399
H8	2.2178	1.0129	2.5593	3.1415	2.5593	1.6399	1.6399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	110.814	B1	N2	H7	110.814
B1	N2	H8	110.814	N2	B1	H3	105.187
N2	B1	H4	105.187	N2	B1	H5	105.187
H3	B1	H4	113.394	H3	B1	H5	113.394
H4	B1	H5	113.394	H6	N2	H7	108.096
H6	N2	H8	108.096	H7	N2	H8	108.096

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.443
2	N	0.024
3	H	-0.012
4	H	-0.012
5	H	-0.012
6	H	0.151
7	H	0.151
8	H	0.151

<r²>	32.988
(<r²>)^1/2	5.744

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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