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	hartrees
Energy at 0K	-83.127694
Energy at 298.15K	-83.134537
HF Energy	-83.018084
Nuclear repulsion energy	40.649214

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	3495	3338	5.36	84.65	0.00	0.00
2	A₁	2494	2382	66.74	110.07	0.03	0.06
3	A₁	1336	1276	109.24	4.34	0.27	0.43
4	A₁	1220	1165	119.29	2.78	0.70	0.82
5	A₁	663	633	11.58	3.74	0.25	0.40
6	A₂	266	254	0.00	0.00	0.75	0.86
7	E	3613	3450	36.07	40.83	0.75	0.86
7	E	3613	3450	36.07	40.83	0.75	0.86
8	E	2559	2444	211.11	47.41	0.75	0.86
8	E	2559	2444	211.12	47.41	0.75	0.86
9	E	1682	1606	25.61	6.30	0.75	0.86
9	E	1682	1606	25.61	6.30	0.75	0.86
10	E	1222	1167	4.33	13.50	0.75	0.86
10	E	1222	1167	4.33	13.50	0.75	0.86
11	E	1083	1034	31.82	7.36	0.75	0.86
11	E	1083	1034	31.82	7.36	0.75	0.86
12	E	647	618	3.37	0.27	0.75	0.86
12	E	647	618	3.37	0.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.929
N2	0.000	0.000	0.725
H3	0.000	-1.167	-1.234
H4	-1.011	0.584	-1.234
H5	1.011	0.584	-1.234
H6	0.000	0.947	1.090
H7	-0.820	-0.474	1.090
H8	0.820	-0.474	1.090

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6542	1.2067	1.2067	1.2067	2.2305	2.2305	2.2305
N2	1.6542		2.2809	2.2809	2.2809	1.0152	1.0152	1.0152
H3	1.2067	2.2809		2.0221	2.0221	3.1426	2.5609	2.5609
H4	1.2067	2.2809	2.0221		2.0221	2.5609	2.5609	3.1426
H5	1.2067	2.2809	2.0221	2.0221		2.5609	3.1426	2.5609
H6	2.2305	1.0152	3.1426	2.5609	2.5609		1.6407	1.6407
H7	2.2305	1.0152	2.5609	2.5609	3.1426	1.6407		1.6407
H8	2.2305	1.0152	2.5609	3.1426	2.5609	1.6407	1.6407

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.080	B1	N2	H7	111.080
B1	N2	H8	111.080	N2	B1	H3	104.653
N2	B1	H4	104.653	N2	B1	H5	104.653
H3	B1	H4	113.829	H3	B1	H5	113.829
H4	B1	H5	113.829	H6	N2	H7	107.816
H6	N2	H8	107.816	H7	N2	H8	107.816

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

using model chemistry: B2PLYP/6-31G(2df,p)

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	-0.180
2	N	-0.445
3	H	-0.091
4	H	-0.091
5	H	-0.091
6	H	0.300
7	H	0.300
8	H	0.300

<r²>	32.769
(<r²>)^1/2	5.724

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

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

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