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	hartrees
Energy at 0K	-82.766617
Energy at 298.15K	-82.773486
HF Energy	-82.766617
Nuclear repulsion energy	40.141319

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	3367	3249	2.23	86.56	0.01	0.01
2	A₁	2486	2399	53.32	111.05	0.03	0.06
3	A₁	1353	1306	147.78	12.19	0.19	0.33
4	A₁	1194	1152	86.81	9.20	0.72	0.84
5	A₁	673	650	8.81	1.58	0.27	0.42
6	A₂	263	254	0.00	0.00	0.75	0.86
7	E	3475	3353	29.14	48.96	0.75	0.86
7	E	3475	3353	29.14	48.96	0.75	0.86
8	E	2554	2464	195.65	44.86	0.75	0.86
8	E	2554	2464	195.65	44.86	0.75	0.86
9	E	1733	1673	33.24	12.31	0.75	0.86
9	E	1733	1673	33.24	12.31	0.75	0.86
10	E	1203	1161	0.82	20.10	0.75	0.86
10	E	1203	1161	0.82	20.10	0.75	0.86
11	E	1091	1053	50.79	15.55	0.75	0.86
11	E	1091	1053	50.79	15.55	0.75	0.86
12	E	673	649	3.90	0.55	0.75	0.86
12	E	673	649	3.90	0.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.941
N2	0.000	0.000	0.744
H3	0.000	-1.171	-1.255
H4	-1.014	0.585	-1.255
H5	1.014	0.585	-1.255
H6	0.000	0.968	1.089
H7	-0.838	-0.484	1.089
H8	0.838	-0.484	1.089

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6851	1.2119	1.2119	1.2119	2.2490	2.2490	2.2490
N2	1.6851		2.3161	2.3161	2.3161	1.0277	1.0277	1.0277
H3	1.2119	2.3161		2.0278	2.0278	3.1727	2.5818	2.5818
H4	1.2119	2.3161	2.0278		2.0278	2.5818	2.5818	3.1727
H5	1.2119	2.3161	2.0278	2.0278		2.5818	3.1727	2.5818
H6	2.2490	1.0277	3.1727	2.5818	2.5818		1.6767	1.6767
H7	2.2490	1.0277	2.5818	2.5818	3.1727	1.6767		1.6768
H8	2.2490	1.0277	2.5818	3.1727	2.5818	1.6767	1.6768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	109.611	B1	N2	H7	109.611
B1	N2	H8	109.611	N2	B1	H3	104.984
N2	B1	H4	104.984	N2	B1	H5	104.984
H3	B1	H4	113.561	H3	B1	H5	113.561
H4	B1	H5	113.561	H6	N2	H7	109.331
H6	N2	H8	109.331	H7	N2	H8	109.331

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

using model chemistry: B3LYP/3-21G

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	-0.243
2	N	-0.708
3	H	-0.026
4	H	-0.026
5	H	-0.026
6	H	0.343
7	H	0.343
8	H	0.343

<r²>	33.455
(<r²>)^1/2	5.784

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

using model chemistry: B3LYP/3-21G

States and conformations

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