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	hartrees
Energy at 0K	-83.194086
Energy at 298.15K	-83.200842
HF Energy	-83.194086
Nuclear repulsion energy	40.305657

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	3357	3339	0.02	134.97	0.01	0.01
2	A₁	2399	2385	54.38	230.85	0.02	0.03
3	A₁	1299	1292	93.31	3.17	0.32	0.48
4	A₁	1167	1160	135.72	1.30	0.37	0.54
5	A₁	614	610	11.78	5.00	0.34	0.50
6	A₂	252	251	0.00	0.00	0.75	0.86
7	E	3450	3431	24.18	43.29	0.75	0.86
7	E	3450	3431	24.19	43.29	0.75	0.86
8	E	2442	2429	244.38	71.98	0.75	0.86
8	E	2442	2429	244.39	71.97	0.75	0.86
9	E	1632	1623	24.32	3.84	0.75	0.86
9	E	1632	1623	24.32	3.84	0.75	0.86
10	E	1164	1158	4.09	3.79	0.75	0.86
10	E	1164	1158	4.09	3.79	0.75	0.86
11	E	1038	1033	25.48	1.40	0.75	0.86
11	E	1038	1033	25.48	1.40	0.75	0.86
12	E	633	629	1.79	0.31	0.75	0.86
12	E	633	629	1.79	0.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.939
N2	0.000	0.000	0.733
H3	0.000	-1.170	-1.249
H4	-1.014	0.585	-1.249
H5	1.014	0.585	-1.249
H6	0.000	0.954	1.105
H7	-0.826	-0.477	1.105
H8	0.826	-0.477	1.105

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6722	1.2108	1.2108	1.2108	2.2555	2.2555	2.2555
N2	1.6722		2.3019	2.3019	2.3019	1.0237	1.0237	1.0237
H3	1.2108	2.3019		2.0273	2.0273	3.1706	2.5891	2.5891
H4	1.2108	2.3019	2.0273		2.0273	2.5891	2.5891	3.1706
H5	1.2108	2.3019	2.0273	2.0273		2.5891	3.1706	2.5891
H6	2.2555	1.0237	3.1706	2.5891	2.5891		1.6520	1.6520
H7	2.2555	1.0237	2.5891	2.5891	3.1706	1.6520		1.6520
H8	2.2555	1.0237	2.5891	3.1706	2.5891	1.6520	1.6520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.290	B1	N2	H7	111.290
B1	N2	H8	111.290	N2	B1	H3	104.828
N2	B1	H4	104.828	N2	B1	H5	104.828
H3	B1	H4	113.688	H3	B1	H5	113.688
H4	B1	H5	113.688	H6	N2	H7	107.593
H6	N2	H8	107.593	H7	N2	H8	107.593

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

using model chemistry: BLYP/6-311+G(3df,2p)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	B	-0.264
2	N	-0.389
3	H	-0.013
4	H	-0.013
5	H	-0.013
6	H	0.230
7	H	0.230
8	H	0.230

<r²>	33.756
(<r²>)^1/2	5.810

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

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

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