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	hartrees
Energy at 0K	-83.139856
Energy at 298.15K	-83.146729
HF Energy	-83.036376
Nuclear repulsion energy	40.576414

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	3486	3486	4.83	91.36	0.00	0.00
2	A₁	2462	2462	68.08	164.23	0.03	0.06
3	A₁	1356	1356	111.50	4.10	0.33	0.49
4	A₁	1208	1208	127.14	1.44	0.57	0.73
5	A₁	655	655	13.81	3.47	0.35	0.51
6	A₂	281	281	0.00	0.00	0.75	0.86
7	E	3597	3597	31.70	42.76	0.75	0.86
7	E	3597	3597	31.69	42.76	0.75	0.86
8	E	2517	2517	258.01	65.54	0.75	0.86
8	E	2517	2517	258.02	65.54	0.75	0.86
9	E	1680	1680	26.83	5.97	0.75	0.86
9	E	1680	1680	26.83	5.97	0.75	0.86
10	E	1209	1209	4.65	15.04	0.75	0.86
10	E	1209	1209	4.65	15.04	0.75	0.86
11	E	1082	1082	38.04	10.24	0.75	0.86
11	E	1082	1082	38.04	10.24	0.75	0.86
12	E	658	658	1.12	1.37	0.75	0.86
12	E	658	658	1.12	1.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.931
N2	0.000	0.000	0.728
H3	0.000	-1.167	-1.240
H4	-1.011	0.584	-1.240
H5	1.011	0.584	-1.240
H6	0.000	0.948	1.093
H7	-0.821	-0.474	1.093
H8	0.821	-0.474	1.093

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6592	1.2072	1.2072	1.2072	2.2356	2.2356	2.2356
N2	1.6592		2.2877	2.2877	2.2877	1.0160	1.0160	1.0160
H3	1.2072	2.2877		2.0215	2.0215	3.1491	2.5686	2.5686
H4	1.2072	2.2877	2.0215		2.0215	2.5686	2.5686	3.1491
H5	1.2072	2.2877	2.0215	2.0215		2.5686	3.1491	2.5686
H6	2.2356	1.0160	3.1491	2.5686	2.5686		1.6419	1.6419
H7	2.2356	1.0160	2.5686	2.5686	3.1491	1.6419		1.6419
H8	2.2356	1.0160	2.5686	3.1491	2.5686	1.6419	1.6419

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.084	B1	N2	H7	111.084
B1	N2	H8	111.084	N2	B1	H3	104.800
N2	B1	H4	104.800	N2	B1	H5	104.800
H3	B1	H4	113.711	H3	B1	H5	113.711
H4	B1	H5	113.711	H6	N2	H7	107.811
H6	N2	H8	107.811	H7	N2	H8	107.811

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

using model chemistry: B2PLYP/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	-0.077
2	N	-0.360
3	H	-0.098
4	H	-0.098
5	H	-0.098
6	H	0.244
7	H	0.244
8	H	0.244

<r²>	33.295
(<r²>)^1/2	5.770

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

using model chemistry: B2PLYP/6-311G**

States and conformations

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