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	hartrees
Energy at 0K	-83.135933
Energy at 298.15K	-83.142786
HF Energy	-83.135933
Nuclear repulsion energy	40.770911

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	3496	3359	3.01	107.32	0.00	0.00
2	A₁	2443	2348	60.82	200.72	0.03	0.05
3	A₁	1328	1277	113.34	3.69	0.29	0.45
4	A₁	1183	1137	108.68	0.36	0.75	0.86
5	A₁	694	667	8.08	3.80	0.29	0.45
6	A₂	264	254	0.00	0.00	0.75	0.86
7	E	3604	3464	37.47	38.62	0.75	0.86
7	E	3604	3464	37.47	38.62	0.75	0.86
8	E	2501	2404	230.73	61.81	0.75	0.86
8	E	2501	2404	230.73	61.82	0.75	0.86
9	E	1666	1601	27.53	4.20	0.75	0.86
9	E	1666	1601	27.53	4.20	0.75	0.86
10	E	1181	1135	1.53	10.70	0.75	0.86
10	E	1181	1135	1.53	10.70	0.75	0.86
11	E	1070	1028	31.33	4.45	0.75	0.86
11	E	1070	1028	31.33	4.45	0.75	0.86
12	E	650	625	1.87	0.75	0.75	0.86
12	E	650	625	1.87	0.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.918
N2	0.000	0.000	0.721
H3	0.000	-1.168	-1.237
H4	-1.012	0.584	-1.237
H5	1.012	0.584	-1.237
H6	0.000	0.947	1.084
H7	-0.820	-0.473	1.084
H8	0.820	-0.473	1.084

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6391	1.2113	1.2113	1.2113	2.2141	2.2141	2.2141
N2	1.6391		2.2804	2.2804	2.2804	1.0139	1.0139	1.0139
H3	1.2113	2.2804		2.0238	2.0238	3.1401	2.5575	2.5575
H4	1.2113	2.2804	2.0238		2.0238	2.5575	2.5575	3.1401
H5	1.2113	2.2804	2.0238	2.0238		2.5575	3.1401	2.5575
H6	2.2141	1.0139	3.1401	2.5575	2.5575		1.6401	1.6401
H7	2.2141	1.0139	2.5575	2.5575	3.1401	1.6401		1.6401
H8	2.2141	1.0139	2.5575	3.1401	2.5575	1.6401	1.6401

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	110.937	B1	N2	H7	110.937
B1	N2	H8	110.937	N2	B1	H3	105.280
N2	B1	H4	105.280	N2	B1	H5	105.280
H3	B1	H4	113.317	H3	B1	H5	113.317
H4	B1	H5	113.317	H6	N2	H7	107.966
H6	N2	H8	107.966	H7	N2	H8	107.966

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

using model chemistry: PBE1PBE/cc-pVTZ

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	-0.422
2	N	-0.005
3	H	-0.020
4	H	-0.020
5	H	-0.020
6	H	0.163
7	H	0.163
8	H	0.163

<r²>	32.918
(<r²>)^1/2	5.737

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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