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	hartrees
Energy at 0K	-83.224689
Energy at 298.15K	-83.231489
HF Energy	-83.224689
Nuclear repulsion energy	40.444548

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	3463	3328	2.48	99.27	0.00	0.00
2	A₁	2472	2375	67.26	113.95	0.03	0.06
3	A₁	1330	1278	113.31	10.12	0.26	0.41
4	A₁	1196	1150	108.84	4.87	0.68	0.81
5	A₁	634	609	13.93	2.27	0.28	0.44
6	A₂	264	254	0.00	0.00	0.75	0.86
7	E	3580	3440	27.83	51.35	0.75	0.86
7	E	3580	3440	27.83	51.35	0.75	0.86
8	E	2532	2432	231.26	48.74	0.75	0.86
8	E	2532	2432	231.27	48.74	0.75	0.86
9	E	1676	1611	27.54	8.98	0.75	0.86
9	E	1676	1611	27.54	8.98	0.75	0.86
10	E	1204	1156	3.46	16.51	0.75	0.86
10	E	1204	1156	3.46	16.51	0.75	0.86
11	E	1069	1028	40.56	12.66	0.75	0.86
11	E	1069	1028	40.56	12.66	0.75	0.86
12	E	639	614	3.56	0.49	0.75	0.86
12	E	639	614	3.56	0.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.936
N2	0.000	0.000	0.731
H3	0.000	-1.171	-1.241
H4	-1.014	0.585	-1.241
H5	1.014	0.585	-1.241
H6	0.000	0.951	1.097
H7	-0.823	-0.475	1.097
H8	0.823	-0.475	1.097

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6673	1.2098	1.2098	1.2098	2.2444	2.2444	2.2444
N2	1.6673		2.2937	2.2937	2.2937	1.0186	1.0186	1.0186
H3	1.2098	2.2937		2.0278	2.0278	3.1571	2.5747	2.5747
H4	1.2098	2.2937	2.0278		2.0278	2.5747	2.5747	3.1571
H5	1.2098	2.2937	2.0278	2.0278		2.5747	3.1571	2.5747
H6	2.2444	1.0186	3.1571	2.5747	2.5747		1.6464	1.6464
H7	2.2444	1.0186	2.5747	2.5747	3.1571	1.6464		1.6464
H8	2.2444	1.0186	2.5747	3.1571	2.5747	1.6464	1.6464

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.054	B1	N2	H7	111.054
B1	N2	H8	111.054	N2	B1	H3	104.605
N2	B1	H4	104.605	N2	B1	H5	104.605
H3	B1	H4	113.868	H3	B1	H5	113.868
H4	B1	H5	113.868	H6	N2	H7	107.843
H6	N2	H8	107.843	H7	N2	H8	107.843

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

using model chemistry: B3LYP/6-31G**

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	0.035
2	N	-0.591
3	H	-0.117
4	H	-0.117
5	H	-0.117
6	H	0.302
7	H	0.302
8	H	0.302

<r²>	33.017
(<r²>)^1/2	5.746

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

using model chemistry: B3LYP/6-31G**

States and conformations

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