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	hartrees
Energy at 0K	-82.790611
Energy at 298.15K	-82.797486
HF Energy	-82.790611
Nuclear repulsion energy	40.860952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3369	3330	1.31
2	A₁	2402	2374	51.53
3	A₁	1288	1273	93.78
4	A₁	1124	1111	75.49
5	A₁	746	737	3.00
6	A₂	302	298	0.00
7	E	3473	3433	40.01
7	E	3473	3433	40.02
8	E	2474	2445	188.78
8	E	2474	2445	188.79
9	E	1587	1569	30.85
9	E	1587	1569	30.85
10	E	1125	1112	0.47
10	E	1125	1112	0.47
11	E	1046	1034	31.68
11	E	1046	1034	31.68
12	E	639	631	3.01
12	E	639	631	3.01

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.901
N2	0.000	0.000	0.709
H3	0.000	-1.170	-1.233
H4	-1.014	0.585	-1.233
H5	1.014	0.585	-1.233
H6	0.000	0.957	1.079
H7	-0.829	-0.478	1.079
H8	0.829	-0.478	1.079

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6103	1.2166	1.2166	1.2166	2.1989	2.1989	2.1989
N2	1.6103		2.2678	2.2678	2.2678	1.0258	1.0258	1.0258
H3	1.2166	2.2678		2.0271	2.0271	3.1417	2.5516	2.5516
H4	1.2166	2.2678	2.0271		2.0271	2.5516	2.5516	3.1417
H5	1.2166	2.2678	2.0271	2.0271		2.5516	3.1417	2.5516
H6	2.1989	1.0258	3.1417	2.5516	2.5516		1.6574	1.6574
H7	2.1989	1.0258	2.5516	2.5516	3.1417	1.6574		1.6574
H8	2.1989	1.0258	2.5516	3.1417	2.5516	1.6574	1.6574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.114	B1	N2	H7	111.114
B1	N2	H8	111.114	N2	B1	H3	105.843
N2	B1	H4	105.843	N2	B1	H5	105.843
H3	B1	H4	112.843	H3	B1	H5	112.843
H4	B1	H5	112.843	H6	N2	H7	107.780
H6	N2	H8	107.780	H7	N2	H8	107.780

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

using model chemistry: LSDA/TZVP

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	-0.318
2	N	-0.508
3	H	-0.018
4	H	-0.018
5	H	-0.018
6	H	0.293
7	H	0.293
8	H	0.293

<r²>	32.837
(<r²>)^1/2	5.730

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

using model chemistry: LSDA/TZVP

States and conformations

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