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	hartrees
Energy at 0K	-51.752640
Energy at 298.15K	-51.755130
HF Energy	-51.752640
Nuclear repulsion energy	22.354440

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2606	2507	0.00
2	A₁	1211	1165	0.00
3	A₁	896	862	0.00
4	B₁	575	553	0.00
5	B₂	2585	2486	48.99
6	B₂	1159	1115	0.91
7	E	2652	2552	58.36
7	E	2652	2552	58.36
8	E	990	953	29.41
8	E	990	953	29.41
9	E	420	404	0.35
9	E	420	404	0.35

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.815
B2	0.000	0.000	-0.815
H3	0.000	1.016	1.456
H4	0.000	-1.016	1.456
H5	1.016	0.000	-1.456
H6	-1.016	0.000	-1.456

	B1	B2	H3	H4	H5	H6
B1		1.6292	1.2017	1.2017	2.4879	2.4879
B2	1.6292		2.4879	2.4879	1.2017	1.2017
H3	1.2017	2.4879		2.0318	3.2479	3.2479
H4	1.2017	2.4879	2.0318		3.2479	3.2479
H5	2.4879	1.2017	3.2479	3.2479		2.0318
H6	2.4879	1.2017	3.2479	3.2479	2.0318

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.285	B1	B2	H6	122.285
B2	B1	H3	122.285	B2	B1	H4	122.285
H3	B1	H4	115.430	H5	B2	H6	115.430

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

using model chemistry: B3LYP/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	-0.069
2	B	-0.069
3	H	0.035
4	H	0.035
5	H	0.035
6	H	0.035

<r²>	28.779
(<r²>)^1/2	5.365

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

using model chemistry: B3LYP/3-21G*

States and conformations

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