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	hartrees
Energy at 0K	-82.981997
Energy at 298.15K	-82.988807
HF Energy	-82.628641
Nuclear repulsion energy	40.278064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3470	3470	2.51
2	A₁	2452	2452	58.32
3	A₁	1337	1337	129.45
4	A₁	1199	1199	145.51
5	A₁	642	642	15.53
6	A₂	256	256	0.00
7	E	3594	3594	29.99
7	E	3594	3594	29.99
8	E	2506	2506	265.41
8	E	2506	2506	265.41
9	E	1668	1668	23.99
9	E	1668	1668	23.99
10	E	1201	1201	10.27
10	E	1201	1201	10.27
11	E	1063	1063	29.83
11	E	1063	1063	29.83
12	E	638	638	0.91
12	E	638	638	0.91

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.939
N2	0.000	0.000	0.733
H3	0.000	-1.184	-1.245
H4	-1.025	0.592	-1.245
H5	1.025	0.592	-1.245
H6	0.000	0.952	1.101
H7	-0.824	-0.476	1.101
H8	0.824	-0.476	1.101

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6718	1.2224	1.2224	1.2224	2.2509	2.2509	2.2509
N2	1.6718		2.3043	2.3043	2.3043	1.0204	1.0204	1.0204
H3	1.2224	2.3043		2.0502	2.0502	3.1716	2.5845	2.5845
H4	1.2224	2.3043	2.0502		2.0502	2.5845	2.5845	3.1716
H5	1.2224	2.3043	2.0502	2.0502		2.5845	3.1716	2.5845
H6	2.2509	1.0204	3.1716	2.5845	2.5845		1.6485	1.6485
H7	2.2509	1.0204	2.5845	2.5845	3.1716	1.6485		1.6485
H8	2.2509	1.0204	2.5845	3.1716	2.5845	1.6485	1.6485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.137	B1	N2	H7	111.137
B1	N2	H8	111.137	N2	B1	H3	104.462
N2	B1	H4	104.462	N2	B1	H5	104.462
H3	B1	H4	113.982	H3	B1	H5	113.982
H4	B1	H5	113.981	H6	N2	H7	107.755
H6	N2	H8	107.755	H7	N2	H8	107.755

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

using model chemistry: CCSD=FULL/aug-cc-pVDZ

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

using model chemistry: CCSD=FULL/aug-cc-pVDZ

States and conformations

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