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	hartrees
Energy at 0K	-83.118168
Energy at 298.15K	-83.124959
HF Energy	-83.118168
Nuclear repulsion energy	40.500056

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	3378	3355	0.31	126.17	0.00	0.01
2	A₁	2395	2379	55.22	199.59	0.03	0.05
3	A₁	1287	1278	87.93	7.30	0.29	0.44
4	A₁	1146	1138	99.63	0.35	0.69	0.82
5	A₁	671	667	6.14	3.31	0.28	0.44
6	A₂	260	258	0.00	0.00	0.75	0.86
7	E	3480	3456	27.82	46.23	0.75	0.86
7	E	3480	3456	27.82	46.23	0.75	0.86
8	E	2452	2435	210.87	64.21	0.75	0.86
8	E	2452	2435	210.87	64.22	0.75	0.86
9	E	1618	1607	24.80	5.05	0.75	0.86
9	E	1618	1607	24.80	5.05	0.75	0.86
10	E	1144	1137	0.92	11.15	0.75	0.86
10	E	1144	1137	0.92	11.15	0.75	0.86
11	E	1038	1031	28.46	4.68	0.75	0.86
11	E	1038	1031	28.46	4.68	0.75	0.86
12	E	631	626	2.15	0.78	0.75	0.86
12	E	631	626	2.15	0.78	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	-1.174	-1.244
H4	-1.017	0.587	-1.244
H5	1.017	0.587	-1.244
H6	0.000	0.954	1.094
H7	-0.826	-0.477	1.094
H8	0.826	-0.477	1.094

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6490	1.2166	1.2166	1.2166	2.2328	2.2328	2.2328
N2	1.6490		2.2918	2.2918	2.2918	1.0230	1.0230	1.0230
H3	1.2166	2.2918		2.0333	2.0333	3.1613	2.5758	2.5758
H4	1.2166	2.2918	2.0333		2.0333	2.5758	2.5758	3.1613
H5	1.2166	2.2918	2.0333	2.0333		2.5758	3.1613	2.5758
H6	2.2328	1.0230	3.1613	2.5758	2.5758		1.6520	1.6520
H7	2.2328	1.0230	2.5758	2.5758	3.1613	1.6520		1.6520
H8	2.2328	1.0230	2.5758	3.1613	2.5758	1.6520	1.6520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.193	B1	N2	H7	111.193
B1	N2	H8	111.193	N2	B1	H3	105.216
N2	B1	H4	105.216	N2	B1	H5	105.216
H3	B1	H4	113.371	H3	B1	H5	113.371
H4	B1	H5	113.371	H6	N2	H7	107.696
H6	N2	H8	107.696	H7	N2	H8	107.696

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

using model chemistry: PBEPBEultrafine/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	-0.398
2	N	-0.007
3	H	-0.026
4	H	-0.026
5	H	-0.026
6	H	0.161
7	H	0.161
8	H	0.161

<r²>	33.315
(<r²>)^1/2	5.772

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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