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	hartrees
Energy at 0K	-83.092287
Energy at 298.15K	-83.099082
HF Energy	-83.092287
Nuclear repulsion energy	40.324176

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	3385	3347	0.54	117.48	0.00	0.01
2	A₁	2404	2377	61.67	186.19	0.02	0.03
3	A₁	1302	1287	101.01	7.46	0.32	0.48
4	A₁	1138	1125	96.81	0.42	0.00	0.00
5	A₁	658	650	11.47	5.38	0.33	0.49
6	A₂	281	277	0.00	0.00	0.75	0.86
7	E	3503	3463	32.75	40.32	0.75	0.86
7	E	3503	3463	32.75	40.32	0.75	0.86
8	E	2463	2435	251.21	68.50	0.75	0.86
8	E	2463	2435	251.21	68.50	0.75	0.86
9	E	1630	1612	30.62	6.26	0.75	0.86
9	E	1630	1612	30.62	6.26	0.75	0.86
10	E	1141	1128	0.24	6.75	0.75	0.86
10	E	1141	1128	0.24	6.75	0.75	0.86
11	E	1037	1025	36.92	7.15	0.75	0.86
11	E	1037	1025	36.92	7.15	0.75	0.86
12	E	630	623	1.75	1.02	0.75	0.86
12	E	630	623	1.75	1.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.931
N2	0.000	0.000	0.728
H3	0.000	-1.180	-1.247
H4	-1.022	0.590	-1.247
H5	1.022	0.590	-1.247
H6	0.000	0.956	1.100
H7	-0.828	-0.478	1.100
H8	0.828	-0.478	1.100

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6594	1.2211	1.2211	1.2211	2.2449	2.2449	2.2449
N2	1.6594		2.3004	2.3004	2.3004	1.0259	1.0259	1.0259
H3	1.2211	2.3004		2.0432	2.0432	3.1730	2.5853	2.5853
H4	1.2211	2.3004	2.0432		2.0432	2.5853	2.5853	3.1730
H5	1.2211	2.3004	2.0432	2.0432		2.5853	3.1730	2.5853
H6	2.2449	1.0259	3.1730	2.5853	2.5853		1.6563	1.6563
H7	2.2449	1.0259	2.5853	2.5853	3.1730	1.6563		1.6563
H8	2.2449	1.0259	2.5853	3.1730	2.5853	1.6563	1.6563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.236	B1	N2	H7	111.236
B1	N2	H8	111.236	N2	B1	H3	104.971
N2	B1	H4	104.971	N2	B1	H5	104.971
H3	B1	H4	113.572	H3	B1	H5	113.572
H4	B1	H5	113.572	H6	N2	H7	107.651
H6	N2	H8	107.651	H7	N2	H8	107.651

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

using model chemistry: PBEPBEultrafine/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	-0.147
2	N	-0.823
3	H	-0.042
4	H	-0.042
5	H	-0.042
6	H	0.365
7	H	0.365
8	H	0.365

<r²>	33.589
(<r²>)^1/2	5.796

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

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

States and conformations

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