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	hartrees
Energy at 0K	-83.230718
Energy at 298.15K	-83.237535
HF Energy	-83.230718
Nuclear repulsion energy	40.399105

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	3464	3335	2.63	104.17	0.00	0.00
2	A₁	2457	2365	68.71	179.78	0.02	0.03
3	A₁	1341	1291	121.32	4.44	0.28	0.43
4	A₁	1186	1142	126.43	0.30	0.09	0.17
5	A₁	631	607	18.99	5.35	0.35	0.52
6	A₂	276	266	0.00	0.00	0.75	0.86
7	E	3580	3446	35.20	38.33	0.75	0.86
7	E	3580	3446	35.20	38.32	0.75	0.86
8	E	2507	2413	281.09	66.65	0.75	0.86
8	E	2507	2413	281.09	66.65	0.75	0.86
9	E	1677	1614	31.62	5.83	0.75	0.86
9	E	1677	1614	31.62	5.83	0.75	0.86
10	E	1190	1145	2.63	6.37	0.75	0.86
10	E	1190	1145	2.63	6.37	0.75	0.86
11	E	1064	1024	39.68	8.11	0.75	0.86
11	E	1064	1024	39.68	8.11	0.75	0.86
12	E	644	620	1.59	1.02	0.75	0.86
12	E	644	620	1.59	1.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.937
N2	0.000	0.000	0.732
H3	0.000	-1.172	-1.245
H4	-1.015	0.586	-1.245
H5	1.015	0.586	-1.245
H6	0.000	0.951	1.098
H7	-0.823	-0.475	1.098
H8	0.823	-0.475	1.098

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6698	1.2116	1.2116	1.2116	2.2467	2.2467	2.2467
N2	1.6698		2.2985	2.2985	2.2985	1.0187	1.0187	1.0187
H3	1.2116	2.2985		2.0298	2.0298	3.1617	2.5795	2.5795
H4	1.2116	2.2985	2.0298		2.0298	2.5795	2.5795	3.1617
H5	1.2116	2.2985	2.0298	2.0298		2.5795	3.1617	2.5795
H6	2.2467	1.0187	3.1617	2.5795	2.5795		1.6467	1.6467
H7	2.2467	1.0187	2.5795	2.5795	3.1617	1.6467		1.6467
H8	2.2467	1.0187	2.5795	3.1617	2.5795	1.6467	1.6467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.049	B1	N2	H7	111.049
B1	N2	H8	111.049	N2	B1	H3	104.705
N2	B1	H4	104.705	N2	B1	H5	104.705
H3	B1	H4	113.788	H3	B1	H5	113.788
H4	B1	H5	113.788	H6	N2	H7	107.849
H6	N2	H8	107.849	H7	N2	H8	107.849

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

using model chemistry: B3LYPultrafine/6-31+G**

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	-0.011
2	N	-0.825
3	H	-0.077
4	H	-0.077
5	H	-0.077
6	H	0.356
7	H	0.356
8	H	0.356

<r²>	33.533
(<r²>)^1/2	5.791

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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