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	hartrees
Energy at 0K	-51.872121
Energy at 298.15K	-51.874578
HF Energy	-51.641160
Nuclear repulsion energy	22.219176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	858	858
2	B₁	516	516
3	E	2677	2677
4	E	2676	2676
5	E	2619	2619
6	E	2600	2600
7	E	1229	1229
7	E	1171	1171
8	E	1011	1011
8	E	1011	1011
9	E	420	420
9	E	420	420

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.828
B2	0.000	0.000	-0.828
H3	0.000	1.016	1.462
H4	0.000	-1.016	1.462
H5	1.016	0.000	-1.462
H6	-1.016	0.000	-1.462

	B1	B2	H3	H4	H5	H6
B1		1.6566	1.1974	1.1974	2.5053	2.5053
B2	1.6566		2.5053	2.5053	1.1974	1.1974
H3	1.1974	2.5053		2.0322	3.2575	3.2575
H4	1.1974	2.5053	2.0322		3.2575	3.2575
H5	2.5053	1.1974	3.2575	3.2575		2.0322
H6	2.5053	1.1974	3.2575	3.2575	2.0322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	121.938	B1	B2	H6	121.938
B2	B1	H3	121.938	B2	B1	H4	121.938
H3	B1	H4	116.125	H5	B2	H6	116.125

All results from a given calculation for B₂H₄ (Diborane(4) D2d)

using model chemistry: CCSD(T)/6-31G(2df,p)

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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All results from a given calculation for B2H4 (Diborane(4) D2d)

using model chemistry: CCSD(T)/6-31G(2df,p)

States and conformations

All results from a given calculation for B₂H₄ (Diborane(4) D2d)