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	hartrees
Energy at 0K	-83.166921
Energy at 298.15K	-83.173669
HF Energy	-83.166921
Nuclear repulsion energy	40.161076

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	3339	3339	0.00	154.58	0.01	0.02
2	A₁	2381	2381	53.33	258.04	0.01	0.03
3	A₁	1282	1282	94.98	4.71	0.32	0.48
4	A₁	1148	1148	126.80	3.22	0.08	0.15
5	A₁	612	612	11.75	4.59	0.42	0.59
6	A₂	257	257	0.00	0.00	0.75	0.86
7	E	3443	3443	22.32	48.00	0.75	0.86
7	E	3443	3443	22.32	47.97	0.75	0.86
8	E	2433	2433	253.94	75.78	0.75	0.86
8	E	2433	2433	253.95	75.87	0.75	0.86
9	E	1601	1601	23.00	4.23	0.75	0.86
9	E	1601	1601	23.00	4.21	0.75	0.86
10	E	1148	1148	5.36	3.75	0.75	0.86
10	E	1148	1148	5.35	3.79	0.75	0.86
11	E	1027	1027	26.39	0.77	0.75	0.86
11	E	1027	1027	26.39	0.77	0.75	0.86
12	E	622	622	1.80	0.21	0.75	0.86
12	E	622	622	1.80	0.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.941
N2	0.000	0.000	0.733
H3	0.000	-1.182	-1.250
H4	-1.024	0.591	-1.250
H5	1.024	0.591	-1.250
H6	0.000	0.956	1.108
H7	-0.828	-0.478	1.108
H8	0.828	-0.478	1.108

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6734	1.2219	1.2219	1.2219	2.2613	2.2613	2.2613
N2	1.6734		2.3081	2.3081	2.3081	1.0273	1.0273	1.0273
H3	1.2219	2.3081		2.0477	2.0477	3.1833	2.5966	2.5966
H4	1.2219	2.3081	2.0477		2.0477	2.5966	2.5966	3.1833
H5	1.2219	2.3081	2.0477	2.0477		2.5966	3.1833	2.5966
H6	2.2613	1.0273	3.1833	2.5966	2.5966		1.6561	1.6561
H7	2.2613	1.0273	2.5966	2.5966	3.1833	1.6561		1.6561
H8	2.2613	1.0273	2.5966	3.1833	2.5966	1.6561	1.6561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.452	B1	N2	H7	111.452
B1	N2	H8	111.452	N2	B1	H3	104.645
N2	B1	H4	104.645	N2	B1	H5	104.645
H3	B1	H4	113.836	H3	B1	H5	113.836
H4	B1	H5	113.836	H6	N2	H7	107.420
H6	N2	H8	107.420	H7	N2	H8	107.420

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

using model chemistry: BLYP/daug-cc-pVDZ

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	-3.559
2	N	-0.526
3	H	1.177
4	H	1.177
5	H	1.177
6	H	0.185
7	H	0.185
8	H	0.185

	x	y	z	Total
	0.000	0.000	5.247	5.247
CHELPG
AIM
ESP

<r²>	33.968
(<r²>)^1/2	5.828

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

using model chemistry: BLYP/daug-cc-pVDZ

States and conformations

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