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	hartrees
Energy at 0K	-51.339739
Energy at 298.15K	-51.342371
HF Energy	-51.339739
Nuclear repulsion energy	22.223213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2699	2436	0.00
2	A₁	1308	1181	0.00
3	A₁	891	804	0.00
4	B₁	518	468	0.00
5	B₂	2675	2414	108.42
6	B₂	1262	1139	22.57
7	E	2745	2478	103.65
7	E	2745	2478	103.65
8	E	1061	958	42.18
8	E	1061	958	42.18
9	E	504	455	6.34
9	E	504	455	6.34

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.831
B2	0.000	0.000	-0.831
H3	0.000	1.015	1.460
H4	0.000	-1.015	1.460
H5	1.015	0.000	-1.460
H6	-1.015	0.000	-1.460

	B1	B2	H3	H4	H5	H6
B1		1.6619	1.1937	1.1937	2.5054	2.5054
B2	1.6619		2.5054	2.5054	1.1937	1.1937
H3	1.1937	2.5054		2.0291	3.2533	3.2533
H4	1.1937	2.5054	2.0291		3.2533	3.2533
H5	2.5054	1.1937	3.2533	3.2533		2.0291
H6	2.5054	1.1937	3.2533	3.2533	2.0291

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	121.797	B1	B2	H6	121.797
B2	B1	H3	121.797	B2	B1	H4	121.797
H3	B1	H4	116.405	H5	B2	H6	116.405

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

using model chemistry: HF/3-21G*

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	0.034
2	B	0.034
3	H	-0.017
4	H	-0.017
5	H	-0.017
6	H	-0.017

<r²>	29.484
(<r²>)^1/2	5.430

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

using model chemistry: HF/3-21G*

States and conformations

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