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	hartrees
Energy at 0K	-52.020223
Energy at 298.15K	-52.023093
HF Energy	-52.020223
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2818	2818	0.04
2	A₁	2072	2072	31.75
3	A₁	1366	1366	3.37
4	A₁	1164	1164	4.92
5	A₁	736	736	5.00
6	A₂	1225	1225	0.00
7	A₂	610	610	0.00
8	B₁	2086	2086	67.48
9	B₁	776	776	1.33
10	B₂	2775	2775	46.30
11	B₂	1312	1312	213.61
12	B₂	561	561	49.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.730	-0.118
B2	0.000	-0.730	-0.118
H3	0.904	0.000	0.588
H4	-0.904	0.000	0.588
H5	0.000	1.901	0.002
H6	0.000	-1.901	0.002

	B1	B2	H3	H4	H5	H6
B1		1.4610	1.3596	1.3596	1.1763	2.6340
B2	1.4610		1.3596	1.3596	2.6340	1.1763
H3	1.3596	1.3596		1.8075	2.1848	2.1848
H4	1.3596	1.3596	1.8075		2.1848	2.1848
H5	1.1763	2.6340	2.1848	2.1848		3.8015
H6	2.6340	1.1763	2.1848	2.1848	3.8015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.502	B1	B2	H4	57.502
B1	B2	H6	174.172	B1	H3	B2	64.995
B1	H4	B2	64.995	B2	B1	H3	57.502
B2	B1	H4	57.502	B2	B1	H5	174.172
H3	B1	H4	83.318	H3	B1	H5	118.802
H3	B2	H4	83.318	H3	B2	H6	118.802
H4	B1	H5	118.802	H4	B2	H6	118.802

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

using model chemistry: wB97X-D/6-311G*

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	-0.259
2	B	-0.259
3	H	0.205
4	H	0.205
5	H	0.055
6	H	0.055

	x	y	z	Total
	0.000	0.000	0.992	0.992
CHELPG
AIM
ESP

<r²>	24.376
(<r²>)^1/2	4.937