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	hartrees
Energy at 0K	-52.040160
Energy at 298.15K	-52.042598
HF Energy	-52.040160
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2561	2561	0.00
2	A₁	1204	1204	0.00
3	A₁	859	859	0.00
4	B₁	538	538	0.00
5	B₂	2540	2540	72.45
6	B₂	1142	1142	3.93
7	E	2613	2613	85.32
7	E	2613	2613	85.32
8	E	987	987	27.61
8	E	987	987	27.61
9	E	406	406	4.29
9	E	406	406	4.29

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.818
B2	0.000	0.000	-0.818
H3	0.000	1.016	1.452
H4	0.000	-1.016	1.452
H5	1.016	0.000	-1.452
H6	-1.016	0.000	-1.452

	B1	B2	H3	H4	H5	H6
B1		1.6366	1.1974	1.1974	2.4872	2.4872
B2	1.6366		2.4872	2.4872	1.1974	1.1974
H3	1.1974	2.4872		2.0320	3.2399	3.2399
H4	1.1974	2.4872	2.0320		3.2399	3.2399
H5	2.4872	1.1974	3.2399	3.2399		2.0320
H6	2.4872	1.1974	3.2399	3.2399	2.0320

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	121.952	B1	B2	H6	121.952
B2	B1	H3	121.952	B2	B1	H4	121.952
H3	B1	H4	116.097	H5	B2	H6	116.097

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

using model chemistry: wB97X-D/aug-cc-pVQZ

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	0.400
2	B	0.400
3	H	-0.200
4	H	-0.200
5	H	-0.200
6	H	-0.200

<r²>	28.798
(<r²>)^1/2	5.366

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

using model chemistry: wB97X-D/aug-cc-pVQZ

States and conformations

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