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	hartrees
Energy at 0K	-83.218862
Energy at 298.15K	-83.225688
HF Energy	-83.218862
Nuclear repulsion energy	40.404524

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	3442	3339	2.35	104.98	0.00	0.00
2	A₁	2433	2360	72.40	166.23	0.03	0.06
3	A₁	1312	1273	87.90	7.27	0.32	0.48
4	A₁	1176	1141	101.24	2.65	0.68	0.81
5	A₁	651	632	11.61	2.75	0.34	0.51
6	A₂	273	265	0.00	0.00	0.75	0.86
7	E	3549	3442	30.62	51.63	0.75	0.86
7	E	3549	3442	30.62	51.63	0.75	0.86
8	E	2492	2418	250.96	60.96	0.75	0.86
8	E	2492	2418	250.97	60.96	0.75	0.86
9	E	1641	1592	20.46	7.98	0.75	0.86
9	E	1641	1592	20.46	7.98	0.75	0.86
10	E	1166	1131	1.75	15.77	0.75	0.86
10	E	1166	1131	1.74	15.77	0.75	0.86
11	E	1055	1024	35.24	10.12	0.75	0.86
11	E	1055	1024	35.24	10.12	0.75	0.86
12	E	647	627	2.37	1.14	0.75	0.86
12	E	647	627	2.37	1.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.929
N2	0.000	0.000	0.725
H3	0.000	-1.181	-1.244
H4	-1.023	0.590	-1.244
H5	1.023	0.590	-1.244
H6	0.000	0.951	1.102
H7	-0.824	-0.476	1.102
H8	0.824	-0.476	1.102

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6540	1.2222	1.2222	1.2222	2.2426	2.2426	2.2426
N2	1.6540		2.2957	2.2957	2.2957	1.0230	1.0230	1.0230
H3	1.2222	2.2957		2.0455	2.0455	3.1698	2.5842	2.5842
H4	1.2222	2.2957	2.0455		2.0455	2.5842	2.5842	3.1698
H5	1.2222	2.2957	2.0455	2.0455		2.5842	3.1698	2.5842
H6	2.2426	1.0230	3.1698	2.5842	2.5842		1.6473	1.6473
H7	2.2426	1.0230	2.5842	2.5842	3.1698	1.6473		1.6473
H8	2.2426	1.0230	2.5842	3.1698	2.5842	1.6473	1.6473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.624	B1	N2	H7	111.624
B1	N2	H8	111.624	N2	B1	H3	104.924
N2	B1	H4	104.924	N2	B1	H5	104.924
H3	B1	H4	113.610	H3	B1	H5	113.610
H4	B1	H5	113.610	H6	N2	H7	107.236
H6	N2	H8	107.236	H7	N2	H8	107.236

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

using model chemistry: B3LYP/cc-pVDZ

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	-0.170
2	N	0.107
3	H	-0.101
4	H	-0.101
5	H	-0.101
6	H	0.122
7	H	0.122
8	H	0.122

<r²>	33.230
(<r²>)^1/2	5.765

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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