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	hartrees
Energy at 0K	-83.133415
Energy at 298.15K	-83.140299
HF Energy	-83.133415
Nuclear repulsion energy	40.694640

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	3494	3352	3.80	105.47	0.00	0.00
2	A₁	2445	2347	63.96	185.13	0.03	0.06
3	A₁	1343	1288	108.90	7.85	0.33	0.49
4	A₁	1178	1131	109.31	0.73	0.34	0.51
5	A₁	690	662	10.55	3.34	0.32	0.49
6	A₂	286	274	0.00	0.00	0.75	0.86
7	E	3603	3458	35.82	42.96	0.75	0.86
7	E	3603	3458	35.82	42.96	0.75	0.86
8	E	2507	2405	238.12	59.97	0.75	0.86
8	E	2507	2405	238.12	59.97	0.75	0.86
9	E	1669	1601	28.62	6.80	0.75	0.86
9	E	1669	1601	28.62	6.80	0.75	0.86
10	E	1178	1130	1.37	11.18	0.75	0.86
10	E	1178	1130	1.37	11.18	0.75	0.86
11	E	1075	1032	37.96	6.20	0.75	0.86
11	E	1075	1032	37.96	6.20	0.75	0.86
12	E	657	630	2.01	0.26	0.75	0.86
12	E	657	630	2.01	0.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.921
N2	0.000	0.000	0.723
H3	0.000	-1.170	-1.239
H4	-1.013	0.585	-1.239
H5	1.013	0.585	-1.239
H6	0.000	0.948	1.087
H7	-0.821	-0.474	1.087
H8	0.821	-0.474	1.087

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6438	1.2125	1.2125	1.2125	2.2202	2.2202	2.2202
N2	1.6438		2.2847	2.2847	2.2847	1.0151	1.0151	1.0151
H3	1.2125	2.2847		2.0263	2.0263	3.1458	2.5633	2.5633
H4	1.2125	2.2847	2.0263		2.0263	2.5633	2.5633	3.1458
H5	1.2125	2.2847	2.0263	2.0263		2.5633	3.1458	2.5633
H6	2.2202	1.0151	3.1458	2.5633	2.5633		1.6412	1.6412
H7	2.2202	1.0151	2.5633	2.5633	3.1458	1.6412		1.6412
H8	2.2202	1.0151	2.5633	3.1458	2.5633	1.6412	1.6412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.016	B1	N2	H7	111.016
B1	N2	H8	111.016	N2	B1	H3	105.240
N2	B1	H4	105.240	N2	B1	H5	105.240
H3	B1	H4	113.351	H3	B1	H5	113.351
H4	B1	H5	113.351	H6	N2	H7	107.883
H6	N2	H8	107.883	H7	N2	H8	107.883

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

using model chemistry: PBE1PBE/TZVP

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	-0.226
2	N	-0.413
3	H	-0.050
4	H	-0.050
5	H	-0.050
6	H	0.263
7	H	0.263
8	H	0.263

<r²>	33.045
(<r²>)^1/2	5.748

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

using model chemistry: PBE1PBE/TZVP

States and conformations

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