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	hartrees
Energy at 0K	-83.099590
Energy at 298.15K	-83.106429
HF Energy	-83.099590
Nuclear repulsion energy	40.458899

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	3387	3352	0.20	108.05	0.00	0.00
2	A₁	2382	2357	60.27	154.68	0.03	0.06
3	A₁	1343	1329	96.61	10.63	0.35	0.52
4	A₁	1136	1124	89.27	2.08	0.60	0.75
5	A₁	672	665	6.32	2.36	0.36	0.53
6	A₂	289	286	0.00	0.00	0.75	0.86
7	E	3488	3452	18.38	55.09	0.75	0.86
7	E	3488	3452	18.38	55.09	0.75	0.86
8	E	2442	2417	230.35	69.31	0.75	0.86
8	E	2442	2417	230.35	69.31	0.75	0.86
9	E	1682	1665	31.25	7.52	0.75	0.86
9	E	1682	1665	31.26	7.52	0.75	0.86
10	E	1139	1127	0.35	19.07	0.75	0.86
10	E	1139	1127	0.35	19.07	0.75	0.86
11	E	1054	1043	39.56	8.78	0.75	0.86
11	E	1054	1043	39.56	8.78	0.75	0.86
12	E	646	639	1.66	1.09	0.75	0.86
12	E	646	639	1.66	1.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.925
N2	0.000	0.000	0.724
H3	0.000	-1.177	-1.243
H4	-1.020	0.589	-1.243
H5	1.020	0.589	-1.243
H6	0.000	0.955	1.095
H7	-0.827	-0.477	1.095
H8	0.827	-0.477	1.095

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6496	1.2195	1.2195	1.2195	2.2347	2.2347	2.2347
N2	1.6496		2.2929	2.2929	2.2929	1.0241	1.0241	1.0241
H3	1.2195	2.2929		2.0392	2.0392	3.1644	2.5772	2.5772
H4	1.2195	2.2929	2.0392		2.0392	2.5772	2.5772	3.1644
H5	1.2195	2.2929	2.0392	2.0392		2.5772	3.1644	2.5772
H6	2.2347	1.0241	3.1644	2.5772	2.5772		1.6533	1.6533
H7	2.2347	1.0241	2.5772	2.5772	3.1644	1.6533		1.6533
H8	2.2347	1.0241	2.5772	3.1644	2.5772	1.6533	1.6533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.240	B1	N2	H7	111.240
B1	N2	H8	111.240	N2	B1	H3	105.112
N2	B1	H4	105.112	N2	B1	H5	105.112
H3	B1	H4	113.457	H3	B1	H5	113.457
H4	B1	H5	113.457	H6	N2	H7	107.647
H6	N2	H8	107.647	H7	N2	H8	107.647

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

using model chemistry: PBEPBE/6-311G*

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	-0.289
2	N	-0.847
3	H	-0.006
4	H	-0.006
5	H	-0.006
6	H	0.385
7	H	0.385
8	H	0.385

<r²>	33.383
(<r²>)^1/2	5.778

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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