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	hartrees
Energy at 0K	-52.035894
Energy at 298.15K	-52.038749
HF Energy	-52.035894
Nuclear repulsion energy	24.776918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2864	2743	0.12
2	A₁	2105	2017	29.17
3	A₁	1383	1325	3.70
4	A₁	1177	1128	5.02
5	A₁	738	707	0.47
6	A₂	1234	1182	0.00
7	A₂	621	595	0.00
8	B₁	2109	2020	87.04
9	B₁	808	774	2.67
10	B₂	2825	2706	40.71
11	B₂	1326	1270	193.85
12	B₂	524	502	44.29

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.731	-0.118
B2	0.000	-0.731	-0.118
H3	0.902	0.000	0.580
H4	-0.902	0.000	0.580
H5	0.000	1.900	0.009
H6	0.000	-1.900	0.009

	B1	B2	H3	H4	H5	H6
B1		1.4615	1.3547	1.3547	1.1761	2.6338
B2	1.4615		1.3547	1.3547	2.6338	1.1761
H3	1.3547	1.3547		1.8045	2.1795	2.1795
H4	1.3547	1.3547	1.8045		2.1795	2.1795
H5	1.1761	2.6338	2.1795	2.1795		3.8000
H6	2.6338	1.1761	2.1795	2.1795	3.8000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.355	B1	B2	H4	57.355
B1	B2	H6	173.807	B1	H3	B2	65.290
B1	H4	B2	65.290	B2	B1	H3	57.355
B2	B1	H4	57.355	B2	B1	H5	173.807
H3	B1	H4	83.524	H3	B1	H5	118.732
H3	B2	H4	83.524	H3	B2	H6	118.732
H4	B1	H5	118.732	H4	B2	H6	118.732

All results from a given calculation for HBHHBH (Diborane(4) C2V)

using model chemistry: B3LYPultrafine/6-31G*

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	-0.131
2	B	-0.131
3	H	0.083
4	H	0.083
5	H	0.049
6	H	0.049

	x	y	z	Total
	0.000	0.000	1.013	1.013
CHELPG
AIM
ESP

<r²>	24.046
(<r²>)^1/2	4.904