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	hartrees
Energy at 0K	-82.650434
Energy at 298.15K	-82.657334
HF Energy	-82.650434
Nuclear repulsion energy	40.313614

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	3406	3269	4.10	83.04	0.00	0.01
2	A₁	2480	2380	51.41	115.09	0.03	0.06
3	A₁	1361	1306	168.28	11.40	0.20	0.34
4	A₁	1185	1137	70.67	10.37	0.72	0.84
5	A₁	717	688	6.82	1.64	0.26	0.41
6	A₂	271	260	0.00	0.00	0.75	0.86
7	E	3523	3381	39.82	46.59	0.75	0.86
7	E	3523	3381	39.82	46.59	0.75	0.86
8	E	2557	2454	184.72	45.37	0.75	0.86
8	E	2557	2454	184.72	45.37	0.75	0.86
9	E	1736	1666	38.80	11.56	0.75	0.86
9	E	1736	1666	38.80	11.56	0.75	0.86
10	E	1196	1148	0.01	22.83	0.75	0.86
10	E	1196	1148	0.01	22.83	0.75	0.86
11	E	1097	1053	52.46	13.74	0.75	0.86
11	E	1097	1053	52.46	13.74	0.75	0.86
12	E	680	653	3.61	0.62	0.75	0.86
12	E	680	653	3.61	0.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.929
N2	0.000	0.000	0.737
H3	0.000	-1.172	-1.251
H4	-1.015	0.586	-1.251
H5	1.015	0.586	-1.251
H6	0.000	0.968	1.079
H7	-0.838	-0.484	1.079
H8	0.838	-0.484	1.079

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6666	1.2156	1.2156	1.2156	2.2290	2.2290	2.2290
N2	1.6666		2.3085	2.3085	2.3085	1.0262	1.0262	1.0262
H3	1.2156	2.3085		2.0301	2.0301	3.1637	2.5703	2.5703
H4	1.2156	2.3085	2.0301		2.0301	2.5703	2.5703	3.1637
H5	1.2156	2.3085	2.0301	2.0301		2.5703	3.1637	2.5703
H6	2.2290	1.0262	3.1637	2.5703	2.5703		1.6761	1.6761
H7	2.2290	1.0262	2.5703	2.5703	3.1637	1.6761		1.6761
H8	2.2290	1.0262	2.5703	3.1637	2.5703	1.6761	1.6761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	109.437	B1	N2	H7	109.437
B1	N2	H8	109.437	N2	B1	H3	105.372
N2	B1	H4	105.372	N2	B1	H5	105.372
H3	B1	H4	113.241	H3	B1	H5	113.241
H4	B1	H5	113.241	H6	N2	H7	109.506
H6	N2	H8	109.506	H7	N2	H8	109.506

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

using model chemistry: PBE1PBE/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	-0.297
2	N	-0.767
3	H	-0.009
4	H	-0.009
5	H	-0.009
6	H	0.364
7	H	0.364
8	H	0.364

<r²>	33.211
(<r²>)^1/2	5.763

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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