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	hartrees
Energy at 0K	-83.265808
Energy at 298.15K	-83.272630
HF Energy	-83.265808
Nuclear repulsion energy	40.584541

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	3438	3438	0.90	123.73	0.00	0.00
2	A₁	2449	2449	56.49	217.61	0.02	0.04
3	A₁	1341	1341	104.10	2.93	0.25	0.40
4	A₁	1198	1198	129.85	0.19	0.06	0.11
5	A₁	658	658	10.22	4.13	0.31	0.47
6	A₂	257	257	0.00	0.00	0.75	0.86
7	E	3540	3540	27.91	40.61	0.75	0.86
7	E	3540	3540	27.91	40.61	0.75	0.86
8	E	2498	2498	252.77	61.39	0.75	0.86
8	E	2498	2498	252.79	61.41	0.75	0.86
9	E	1678	1678	24.46	3.80	0.75	0.86
9	E	1678	1678	24.47	3.81	0.75	0.86
10	E	1203	1203	5.04	6.20	0.75	0.86
10	E	1203	1203	5.04	6.20	0.75	0.86
11	E	1072	1072	29.17	2.57	0.75	0.86
11	E	1072	1072	29.17	2.56	0.75	0.86
12	E	643	643	1.56	0.38	0.75	0.86
12	E	643	643	1.56	0.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.931
N2	0.000	0.000	0.727
H3	0.000	-1.168	-1.238
H4	-1.012	0.584	-1.238
H5	1.012	0.584	-1.238
H6	0.000	0.948	1.093
H7	-0.821	-0.474	1.093
H8	0.821	-0.474	1.093

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6573	1.2083	1.2083	1.2083	2.2349	2.2349	2.2349
N2	1.6573		2.2863	2.2863	2.2863	1.0163	1.0163	1.0163
H3	1.2083	2.2863		2.0237	2.0237	3.1489	2.5678	2.5678
H4	1.2083	2.2863	2.0237		2.0237	2.5678	2.5678	3.1489
H5	1.2083	2.2863	2.0237	2.0237		2.5678	3.1489	2.5678
H6	2.2349	1.0163	3.1489	2.5678	2.5678		1.6416	1.6416
H7	2.2349	1.0163	2.5678	2.5678	3.1489	1.6416		1.6416
H8	2.2349	1.0163	2.5678	3.1489	2.5678	1.6416	1.6416

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.152	B1	N2	H7	111.152
B1	N2	H8	111.152	N2	B1	H3	104.763
N2	B1	H4	104.763	N2	B1	H5	104.763
H3	B1	H4	113.740	H3	B1	H5	113.740
H4	B1	H5	113.740	H6	N2	H7	107.739
H6	N2	H8	107.739	H7	N2	H8	107.739

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

using model chemistry: TPSSh/cc-pVQZ

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	0.173
2	N	-0.217
3	H	-0.202
4	H	-0.202
5	H	-0.202
6	H	0.217
7	H	0.217
8	H	0.217

	x	y	z
x	4.487	0.000	0.000
y	0.000	4.487	-0.000
z	0.000	-0.000	4.720

<r²>	33.145
(<r²>)^1/2	5.757

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

using model chemistry: TPSSh/cc-pVQZ

States and conformations

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