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	hartrees
Energy at 0K	-51.948104
Energy at 298.15K	-51.950588
HF Energy	-51.900064
Nuclear repulsion energy	22.275996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2636	2502	0.00
2	A₁	1244	1181	0.00
3	A₁	877	833	0.00
4	B₁	539	512	0.00
5	B₂	2616	2483	75.58
6	B₂	1181	1121	8.98
7	E	2686	2550	87.19
7	E	2686	2550	87.19
8	E	1017	965	29.41
8	E	1017	965	29.41
9	E	429	407	3.42
9	E	429	407	3.42

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.823
B2	0.000	0.000	-0.823
H3	0.000	1.015	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		1.6467	1.1980	1.1980	2.4986	2.4986
B2	1.6467		2.4986	2.4986	1.1980	1.1980
H3	1.1980	2.4986		2.0298	3.2535	3.2535
H4	1.1980	2.4986	2.0298		3.2535	3.2535
H5	2.4986	1.1980	3.2535	3.2535		2.0298
H6	2.4986	1.1980	3.2535	3.2535	2.0298

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.096	B1	B2	H6	122.096
B2	B1	H3	122.096	B2	B1	H4	122.096
H3	B1	H4	115.808	H5	B2	H6	115.808

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

using model chemistry: B2PLYP/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	0.003
2	B	0.003
3	H	-0.001
4	H	-0.001
5	H	-0.001
6	H	-0.001

<r²>	28.783
(<r²>)^1/2	5.365

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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