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	hartrees
Energy at 0K	-52.062655
Energy at 298.15K	-52.065087
HF Energy	-52.062655
Nuclear repulsion energy	22.399129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2572	2483	0.00
2	A₁	1199	1158	0.00
3	A₁	871	841	0.00
4	B₁	563	543	0.00
5	B₂	2552	2464	62.49
6	B₂	1136	1097	1.83
7	E	2616	2526	80.49
7	E	2616	2526	80.49
8	E	992	958	26.71
8	E	992	958	26.71
9	E	392	378	2.91
9	E	392	378	2.91

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.814
B2	0.000	0.000	-0.814
H3	0.000	1.014	1.452
H4	0.000	-1.014	1.452
H5	1.014	0.000	-1.452
H6	-1.014	0.000	-1.452

	B1	B2	H3	H4	H5	H6
B1		1.6287	1.1976	1.1976	2.4825	2.4825
B2	1.6287		2.4825	2.4825	1.1976	1.1976
H3	1.1976	2.4825		2.0277	3.2382	3.2382
H4	1.1976	2.4825	2.0277		3.2382	3.2382
H5	2.4825	1.1976	3.2382	3.2382		2.0277
H6	2.4825	1.1976	3.2382	3.2382	2.0277

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.156	B1	B2	H6	122.156
B2	B1	H3	122.156	B2	B1	H4	122.156
H3	B1	H4	115.688	H5	B2	H6	115.688

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

using model chemistry: B3LYP/TZVP

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	0.023
2	B	0.023
3	H	-0.012
4	H	-0.012
5	H	-0.012
6	H	-0.012

<r²>	28.804
(<r²>)^1/2	5.367

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

using model chemistry: B3LYP/TZVP

States and conformations

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