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	hartrees
Energy at 0K	-52.007685
Energy at 298.15K	-52.010172
HF Energy	-52.007685
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2579	2579	0.00
2	A₁	1180	1180	0.00
3	A₁	877	877	0.00
4	B₁	553	553	0.00
5	B₂	2549	2549	91.71
6	B₂	1124	1124	0.25
7	E	2645	2645	104.53
7	E	2645	2645	104.53
8	E	993	993	19.75
8	E	993	993	19.75
9	E	435	435	0.42
9	E	435	435	0.42

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.825
B2	0.000	0.000	-0.825
H3	0.000	1.020	1.462
H4	0.000	-1.020	1.462
H5	1.020	0.000	-1.462
H6	-1.020	0.000	-1.462

	B1	B2	H3	H4	H5	H6
B1		1.6498	1.2024	1.2024	2.5036	2.5036
B2	1.6498		2.5036	2.5036	1.2024	1.2024
H3	1.2024	2.5036		2.0401	3.2596	3.2596
H4	1.2024	2.5036	2.0401		3.2596	3.2596
H5	2.5036	1.2024	3.2596	3.2596		2.0401
H6	2.5036	1.2024	3.2596	3.2596	2.0401

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	121.969	B1	B2	H6	121.969
B2	B1	H3	121.969	B2	B1	H4	121.969
H3	B1	H4	116.063	H5	B2	H6	116.063

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

using model chemistry: wB97X-D/LANL2DZ

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	-0.199
2	B	-0.199
3	H	0.099
4	H	0.099
5	H	0.099
6	H	0.099

<r²>	28.814
(<r²>)^1/2	5.368

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

using model chemistry: wB97X-D/LANL2DZ

States and conformations

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