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	hartrees
Energy at 0K	-52.036687
Energy at 298.15K	-52.039134
HF Energy	-52.036687
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2564	2564	0.00
2	A₁	1205	1205	0.00
3	A₁	860	860	0.00
4	B₁	552	552	0.00
5	B₂	2543	2543	71.02
6	B₂	1143	1143	4.12
7	E	2617	2617	84.14
7	E	2617	2617	84.14
8	E	990	990	27.06
8	E	990	990	27.06
9	E	409	409	4.21
9	E	409	409	4.21

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.819
B2	0.000	0.000	-0.819
H3	0.000	1.016	1.453
H4	0.000	-1.016	1.453
H5	1.016	0.000	-1.453
H6	-1.016	0.000	-1.453

	B1	B2	H3	H4	H5	H6
B1		1.6372	1.1978	1.1978	2.4883	2.4883
B2	1.6372		2.4883	2.4883	1.1978	1.1978
H3	1.1978	2.4883		2.0323	3.2414	3.2414
H4	1.1978	2.4883	2.0323		3.2414	3.2414
H5	2.4883	1.1978	3.2414	3.2414		2.0323
H6	2.4883	1.1978	3.2414	3.2414	2.0323

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	121.965	B1	B2	H6	121.965
B2	B1	H3	121.965	B2	B1	H4	121.965
H3	B1	H4	116.070	H5	B2	H6	116.070

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

using model chemistry: wB97X-D/daug-cc-pVTZ

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	-0.061
2	B	-0.061
3	H	0.031
4	H	0.031
5	H	0.031
6	H	0.031

<r²>	28.821
(<r²>)^1/2	5.369

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

using model chemistry: wB97X-D/daug-cc-pVTZ

States and conformations

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