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	hartrees
Energy at 0K	-82.629806
Energy at 298.15K	-82.636687
HF Energy	-82.629806
Nuclear repulsion energy	40.603031

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	3692	3343	11.30	74.88	0.01	0.02
2	A₁	2524	2285	85.85	122.60	0.03	0.06
3	A₁	1434	1298	156.21	1.16	0.24	0.38
4	A₁	1288	1166	167.56	3.29	0.75	0.86
5	A₁	620	561	27.81	3.40	0.25	0.40
6	A₂	260	235	0.00	0.00	0.00	0.00
7	E	3813	3453	44.15	37.96	0.75	0.86
7	E	3813	3453	44.15	37.96	0.75	0.86
8	E	2568	2326	291.91	50.64	0.75	0.86
8	E	2568	2326	291.91	50.64	0.75	0.86
9	E	1793	1623	30.39	4.91	0.75	0.86
9	E	1793	1623	30.39	4.91	0.75	0.86
10	E	1294	1172	13.06	12.52	0.75	0.86
10	E	1294	1172	13.06	12.52	0.75	0.86
11	E	1132	1025	39.73	8.56	0.75	0.86
11	E	1132	1025	39.73	8.56	0.75	0.86
12	E	680	616	2.26	0.37	0.75	0.86
12	E	680	616	2.26	0.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.939
N2	0.000	0.000	0.736
H3	0.000	-1.170	-1.242
H4	-1.014	0.585	-1.242
H5	1.014	0.585	-1.242
H6	0.000	0.937	1.090
H7	-0.812	-0.469	1.090
H8	0.812	-0.469	1.090

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6756	1.2090	1.2090	1.2090	2.2350	2.2350	2.2350
N2	1.6756		2.2989	2.2989	2.2989	1.0016	1.0016	1.0016
H3	1.2090	2.2989		2.0272	2.0272	3.1434	2.5672	2.5672
H4	1.2090	2.2989	2.0272		2.0272	2.5672	2.5672	3.1434
H5	1.2090	2.2989	2.0272	2.0272		2.5672	3.1434	2.5672
H6	2.2350	1.0016	3.1434	2.5672	2.5672		1.6231	1.6231
H7	2.2350	1.0016	2.5672	2.5672	3.1434	1.6231		1.6231
H8	2.2350	1.0016	2.5672	3.1434	2.5672	1.6231	1.6231

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	110.669	B1	N2	H7	110.669
B1	N2	H8	110.669	N2	B1	H3	104.521
N2	B1	H4	104.521	N2	B1	H5	104.521
H3	B1	H4	113.935	H3	B1	H5	113.935
H4	B1	H5	113.935	H6	N2	H7	108.247
H6	N2	H8	108.247	H7	N2	H8	108.247

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

using model chemistry: HF/6-31G(2df,p)

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	-0.066
2	N	-0.574
3	H	-0.108
4	H	-0.108
5	H	-0.108
6	H	0.321
7	H	0.321
8	H	0.321

<r²>	33.090
(<r²>)^1/2	5.752

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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