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	hartrees
Energy at 0K	-51.935161
Energy at 298.15K	-51.937603
HF Energy	-51.650105
Nuclear repulsion energy	22.300133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	1216	1216
2	A₁	863	863
3	B₁	527	527
4	B₂	1155	1155
5	E	2632	2632
6	E	2631	2631
7	E	2580	2580
7	E	2561	2561
8	E	1002	1002
8	E	1002	1002
9	E	407	407
9	E	407	407

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.823
B2	0.000	0.000	-0.823
H3	0.000	1.016	1.455
H4	0.000	-1.016	1.455
H5	1.016	0.000	-1.455
H6	-1.016	0.000	-1.455

	B1	B2	H3	H4	H5	H6
B1		1.6456	1.1965	1.1965	2.4942	2.4942
B2	1.6456		2.4942	2.4942	1.1965	1.1965
H3	1.1965	2.4942		2.0314	3.2456	3.2456
H4	1.1965	2.4942	2.0314		3.2456	3.2456
H5	2.4942	1.1965	3.2456	3.2456		2.0314
H6	2.4942	1.1965	3.2456	3.2456	2.0314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	121.908	B1	B2	H6	121.908
B2	B1	H3	121.908	B2	B1	H4	121.908
H3	B1	H4	116.184	H5	B2	H6	116.184

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

using model chemistry: QCISD(TQ)=FULL/6-311+G(3df,2p)

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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HF vs MP2 Bad vib. Calc. vs exp. 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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: QCISD(TQ)=FULL/6-311+G(3df,2p)

States and conformations

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