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	hartrees
Energy at 0K	-83.231738
Energy at 298.15K	-83.238593
HF Energy	-83.231738
Nuclear repulsion energy	40.754411

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	3504	3.22	110.67	0.00	0.00
2	A₁	2440	2440	62.19	219.91	0.03	0.05
3	A₁	1338	1338	131.33	1.58	0.24	0.39
4	A₁	1200	1200	119.69	0.11	0.07	0.13
5	A₁	675	675	10.93	5.09	0.31	0.47
6	A₂	262	262	0.00	0.00	0.75	0.86
7	E	3613	3613	37.93	33.87	0.75	0.86
7	E	3613	3613	37.94	33.80	0.75	0.86
8	E	2496	2496	260.54	61.61	0.75	0.86
8	E	2496	2496	261.11	61.55	0.75	0.86
9	E	1674	1674	28.23	3.23	0.75	0.86
9	E	1674	1674	28.31	3.23	0.75	0.86
10	E	1196	1196	2.97	7.04	0.75	0.86
10	E	1196	1196	2.99	7.00	0.75	0.86
11	E	1077	1077	30.47	2.57	0.75	0.86
11	E	1077	1077	30.46	2.56	0.75	0.86
12	E	661	661	1.39	0.47	0.75	0.86
12	E	661	661	1.37	0.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.920
N2	0.000	0.000	0.724
H3	0.000	-1.169	-1.237
H4	-1.012	0.584	-1.237
H5	1.012	0.584	-1.237
H6	0.000	0.946	1.083
H7	-0.819	-0.473	1.083
H8	0.819	-0.473	1.083

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6439	1.2108	1.2108	1.2108	2.2155	2.2155	2.2155
N2	1.6439		2.2828	2.2828	2.2828	1.0120	1.0120	1.0120
H3	1.2108	2.2828		2.0239	2.0239	3.1395	2.5573	2.5573
H4	1.2108	2.2828	2.0239		2.0239	2.5573	2.5573	3.1395
H5	1.2108	2.2828	2.0239	2.0239		2.5573	3.1395	2.5573
H6	2.2155	1.0120	3.1395	2.5573	2.5573		1.6386	1.6386
H7	2.2155	1.0120	2.5573	2.5573	3.1395	1.6386		1.6386
H8	2.2155	1.0120	2.5573	3.1395	2.5573	1.6386	1.6386

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	110.809	B1	N2	H7	110.809
B1	N2	H8	110.809	N2	B1	H3	105.186
N2	B1	H4	105.186	N2	B1	H5	105.186
H3	B1	H4	113.395	H3	B1	H5	113.395
H4	B1	H5	113.395	H6	N2	H7	108.101
H6	N2	H8	108.101	H7	N2	H8	108.101

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

using model chemistry: wB97X-D/cc-pVQZ

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	0.108
2	N	-0.090
3	H	-0.177
4	H	-0.177
5	H	-0.177
6	H	0.171
7	H	0.171
8	H	0.171

<r²>	32.949
(<r²>)^1/2	5.740

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

using model chemistry: wB97X-D/cc-pVQZ

States and conformations

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