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	hartrees
Energy at 0K	-83.249280
Energy at 298.15K	-83.256125
HF Energy	-83.249280
Nuclear repulsion energy	40.506102

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	3459	3344	2.96	97.24	0.00	0.00
2	A₁	2439	2358	66.51	166.78	0.03	0.06
3	A₁	1345	1301	103.38	5.90	0.30	0.47
4	A₁	1190	1150	120.70	1.43	0.60	0.75
5	A₁	638	617	13.53	2.93	0.36	0.53
6	A₂	276	267	0.00	0.00	0.75	0.86
7	E	3559	3441	28.05	46.97	0.75	0.86
7	E	3559	3441	28.05	46.97	0.75	0.86
8	E	2489	2406	254.57	68.45	0.75	0.86
8	E	2489	2406	254.57	68.45	0.75	0.86
9	E	1671	1616	27.15	6.24	0.75	0.86
9	E	1671	1616	27.15	6.24	0.75	0.86
10	E	1188	1148	3.25	15.50	0.75	0.86
10	E	1188	1148	3.25	15.50	0.75	0.86
11	E	1070	1034	36.88	10.01	0.75	0.86
11	E	1070	1034	36.88	10.01	0.75	0.86
12	E	654	633	1.41	1.28	0.75	0.86
12	E	654	633	1.41	1.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.933
N2	0.000	0.000	0.730
H3	0.000	-1.168	-1.244
H4	-1.011	0.584	-1.244
H5	1.011	0.584	-1.244
H6	0.000	0.949	1.096
H7	-0.822	-0.475	1.096
H8	0.822	-0.475	1.096

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6629	1.2081	1.2081	1.2081	2.2405	2.2405	2.2405
N2	1.6629		2.2930	2.2930	2.2930	1.0174	1.0174	1.0174
H3	1.2081	2.2930		2.0222	2.0222	3.1553	2.5752	2.5752
H4	1.2081	2.2930	2.0222		2.0222	2.5752	2.5752	3.1553
H5	1.2081	2.2930	2.0222	2.0222		2.5752	3.1553	2.5752
H6	2.2405	1.0174	3.1553	2.5752	2.5752		1.6439	1.6439
H7	2.2405	1.0174	2.5752	2.5752	3.1553	1.6439		1.6439
H8	2.2405	1.0174	2.5752	3.1553	2.5752	1.6439	1.6439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.120	B1	N2	H7	111.120
B1	N2	H8	111.120	N2	B1	H3	104.895
N2	B1	H4	104.895	N2	B1	H5	104.895
H3	B1	H4	113.634	H3	B1	H5	113.634
H4	B1	H5	113.634	H6	N2	H7	107.773
H6	N2	H8	107.773	H7	N2	H8	107.773

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

using model chemistry: B3LYP/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	-0.078
2	N	-0.370
3	H	-0.097
4	H	-0.097
5	H	-0.097
6	H	0.246
7	H	0.246
8	H	0.246

<r²>	33.369
(<r²>)^1/2	5.777

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

using model chemistry: B3LYP/6-311G**

States and conformations

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