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	hartrees
Energy at 0K	-83.183803
Energy at 298.15K	-83.190636
HF Energy	-83.183803
Nuclear repulsion energy	40.507569

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	3323	6.23	83.11	0.00	0.01
2	A₁	2478	2350	71.85	111.40	0.04	0.07
3	A₁	1374	1303	146.00	5.89	0.28	0.44
4	A₁	1195	1133	98.27	5.92	0.68	0.81
5	A₁	653	620	15.33	3.20	0.26	0.42
6	A₂	270	256	0.00	0.00	0.75	0.86
7	E	3629	3442	34.98	46.37	0.75	0.86
7	E	3629	3442	34.97	46.40	0.75	0.86
8	E	2547	2416	244.46	47.59	0.75	0.86
8	E	2547	2416	244.99	47.69	0.75	0.86
9	E	1716	1628	34.26	8.13	0.75	0.86
9	E	1716	1628	34.26	8.13	0.75	0.86
10	E	1207	1145	2.81	18.76	0.75	0.86
10	E	1207	1145	2.81	18.73	0.75	0.86
11	E	1080	1024	46.06	13.35	0.75	0.86
11	E	1080	1024	46.11	13.32	0.75	0.86
12	E	657	623	2.71	0.74	0.75	0.86
12	E	657	623	2.68	0.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.930
N2	0.000	0.000	0.728
H3	0.000	-1.175	-1.239
H4	-1.017	0.587	-1.239
H5	1.017	0.587	-1.239
H6	0.000	0.951	1.091
H7	-0.823	-0.475	1.091
H8	0.823	-0.475	1.091

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6585	1.2146	1.2146	1.2146	2.2341	2.2341	2.2341
N2	1.6585		2.2913	2.2913	2.2913	1.0178	1.0178	1.0178
H3	1.2146	2.2913		2.0346	2.0346	3.1542	2.5687	2.5687
H4	1.2146	2.2913	2.0346		2.0346	2.5687	2.5687	3.1542
H5	1.2146	2.2913	2.0346	2.0346		2.5687	3.1542	2.5687
H6	2.2341	1.0178	3.1542	2.5687	2.5687		1.6469	1.6469
H7	2.2341	1.0178	2.5687	2.5687	3.1542	1.6469		1.6469
H8	2.2341	1.0178	2.5687	3.1542	2.5687	1.6469	1.6469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	110.905	B1	N2	H7	110.905
B1	N2	H8	110.905	N2	B1	H3	104.732
N2	B1	H4	104.732	N2	B1	H5	104.732
H3	B1	H4	113.766	H3	B1	H5	113.766
H4	B1	H5	113.766	H6	N2	H7	108.000
H6	N2	H8	108.000	H7	N2	H8	108.000

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	-0.088
2	N	-0.825
3	H	-0.079
4	H	-0.079
5	H	-0.079
6	H	0.384
7	H	0.384
8	H	0.384

	x	y	z
x	3.548	0.000	0.000
y	0.000	3.549	-0.000
z	0.000	-0.000	3.257

<r²>	32.912
(<r²>)^1/2	5.737

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)