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	hartrees
Energy at 0K	-83.120635
Energy at 298.15K	-83.127420
HF Energy	-83.120635
Nuclear repulsion energy	40.504400

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	3380	3380	0.28	129.46	0.00	0.01
2	A₁	2395	2395	55.58	195.45	0.02	0.04
3	A₁	1288	1288	87.96	7.36	0.27	0.42
4	A₁	1146	1146	103.73	0.01	0.46	0.63
5	A₁	671	671	6.72	3.80	0.28	0.44
6	A₂	261	261	0.00	0.00	0.75	0.86
7	E	3483	3483	28.29	46.31	0.75	0.86
7	E	3483	3483	28.29	46.31	0.75	0.86
8	E	2453	2453	219.46	60.72	0.75	0.86
8	E	2453	2453	219.46	60.73	0.75	0.86
9	E	1617	1617	24.67	4.88	0.75	0.86
9	E	1617	1617	24.67	4.88	0.75	0.86
10	E	1143	1143	1.20	6.73	0.75	0.86
10	E	1143	1143	1.20	6.73	0.75	0.86
11	E	1038	1038	27.35	2.76	0.75	0.86
11	E	1038	1038	27.35	2.76	0.75	0.86
12	E	632	632	2.28	0.19	0.75	0.86
12	E	632	632	2.28	0.19	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.924
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		1.6485	1.2169	1.2169	1.2169	2.2324	2.2324	2.2324
N2	1.6485		2.2914	2.2914	2.2914	1.0229	1.0229	1.0229
H3	1.2169	2.2914		2.0338	2.0338	3.1611	2.5755	2.5755
H4	1.2169	2.2914	2.0338		2.0338	2.5755	2.5755	3.1611
H5	1.2169	2.2914	2.0338	2.0338		2.5755	3.1611	2.5755
H6	2.2324	1.0229	3.1611	2.5755	2.5755		1.6517	1.6517
H7	2.2324	1.0229	2.5755	2.5755	3.1611	1.6517		1.6517
H8	2.2324	1.0229	2.5755	3.1611	2.5755	1.6517	1.6517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.207	B1	N2	H7	111.207
B1	N2	H8	111.207	N2	B1	H3	105.207
N2	B1	H4	105.207	N2	B1	H5	105.207
H3	B1	H4	113.377	H3	B1	H5	113.377
H4	B1	H5	113.377	H6	N2	H7	107.681
H6	N2	H8	107.681	H7	N2	H8	107.681

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

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	-0.349
2	N	-0.157
3	H	-0.025
4	H	-0.025
5	H	-0.025
6	H	0.194
7	H	0.194
8	H	0.194

<r²>	33.331
(<r²>)^1/2	5.773

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

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