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	hartrees
Energy at 0K	-51.948787
Energy at 298.15K	-51.951170
HF Energy	-51.948787
Nuclear repulsion energy	22.245627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2566	2566	0.00
2	A₁	1177	1177	0.00
3	A₁	872	872	0.00
4	B₁	562	562	0.00
5	B₂	2545	2545	58.79
6	B₂	1105	1105	1.43
7	E	2621	2621	75.24
7	E	2621	2621	75.24
8	E	975	975	22.48
8	E	975	975	22.48
9	E	370	370	3.09
9	E	370	370	3.09

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.818
B2	0.000	0.000	-0.818
H3	0.000	1.024	1.460
H4	0.000	-1.024	1.460
H5	1.024	0.000	-1.460
H6	-1.024	0.000	-1.460

	B1	B2	H3	H4	H5	H6
B1		1.6361	1.2086	1.2086	2.4979	2.4979
B2	1.6361		2.4979	2.4979	1.2086	1.2086
H3	1.2086	2.4979		2.0475	3.2600	3.2600
H4	1.2086	2.4979	2.0475		3.2600	3.2600
H5	2.4979	1.2086	3.2600	3.2600		2.0475
H6	2.4979	1.2086	3.2600	3.2600	2.0475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.107	B1	B2	H6	122.107
B2	B1	H3	122.107	B2	B1	H4	122.107
H3	B1	H4	115.786	H5	B2	H6	115.786

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

using model chemistry: PBE1PBE/daug-cc-pVDZ

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	-1.199
2	B	-1.199
3	H	0.599
4	H	0.599
5	H	0.599
6	H	0.599

<r²>	28.993
(<r²>)^1/2	5.385

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

using model chemistry: PBE1PBE/daug-cc-pVDZ

States and conformations

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