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	hartrees
Energy at 0K	-51.987936
Energy at 298.15K	-51.990734
HF Energy	-51.987936
Nuclear repulsion energy	24.642113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2794	2773	0.06
2	A₁	2035	2019	26.75
3	A₁	1343	1333	2.74
4	A₁	1117	1108	3.83
5	A₁	722	716	0.61
6	A₂	1198	1189	0.00
7	A₂	606	602	0.00
8	B₁	2042	2026	81.19
9	B₁	794	788	2.32
10	B₂	2757	2736	34.58
11	B₂	1282	1273	162.97
12	B₂	485	481	36.38

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.736	-0.119
B2	0.000	-0.736	-0.119
H3	0.904	0.000	0.583
H4	-0.904	0.000	0.583
H5	0.000	1.908	0.014
H6	0.000	-1.908	0.014

	B1	B2	H3	H4	H5	H6
B1		1.4725	1.3614	1.3614	1.1795	2.6478
B2	1.4725		1.3614	1.3614	2.6478	1.1795
H3	1.3614	1.3614		1.8089	2.1870	2.1870
H4	1.3614	1.3614	1.8089		2.1870	2.1870
H5	1.1795	2.6478	2.1870	2.1870		3.8164
H6	2.6478	1.1795	2.1870	2.1870	3.8164

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.263	B1	B2	H4	57.263
B1	B2	H6	173.503	B1	H3	B2	65.475
B1	H4	B2	65.475	B2	B1	H3	57.263
B2	B1	H4	57.263	B2	B1	H5	173.503
H3	B1	H4	83.261	H3	B1	H5	118.616
H3	B2	H4	83.261	H3	B2	H6	118.616
H4	B1	H5	118.616	H4	B2	H6	118.616

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

using model chemistry: BLYP/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	-0.056
2	B	-0.056
3	H	0.048
4	H	0.048
5	H	0.008
6	H	0.008

	x	y	z	Total
	0.000	0.000	1.019	1.019
CHELPG
AIM
ESP

<r²>	24.192
(<r²>)^1/2	4.919