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	hartrees
Energy at 0K	-52.036997
Energy at 298.15K	-52.039450
HF Energy	-52.036997
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2563	2448	0.00
2	A₁	1205	1151	0.00
3	A₁	861	823	0.00
4	B₁	551	527	0.00
5	B₂	2543	2429	71.48
6	B₂	1142	1091	3.97
7	E	2617	2499	83.72
7	E	2617	2499	83.72
8	E	990	946	27.15
8	E	990	946	27.15
9	E	410	392	3.98
9	E	410	392	3.98

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.819
B2	0.000	0.000	-0.819
H3	0.000	1.017	1.453
H4	0.000	-1.017	1.453
H5	1.017	0.000	-1.453
H6	-1.017	0.000	-1.453

	B1	B2	H3	H4	H5	H6
B1		1.6372	1.1982	1.1982	2.4886	2.4886
B2	1.6372		2.4886	2.4886	1.1982	1.1982
H3	1.1982	2.4886		2.0331	3.2421	3.2421
H4	1.1982	2.4886	2.0331		3.2421	3.2421
H5	2.4886	1.1982	3.2421	3.2421		2.0331
H6	2.4886	1.1982	3.2421	3.2421	2.0331

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	121.967	B1	B2	H6	121.967
B2	B1	H3	121.967	B2	B1	H4	121.967
H3	B1	H4	116.067	H5	B2	H6	116.067

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

using model chemistry: wB97X-D/Def2TZVPP

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	-0.102
2	B	-0.102
3	H	0.051
4	H	0.051
5	H	0.051
6	H	0.051

<r²>	28.822
(<r²>)^1/2	5.369

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

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

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