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	hartrees
Energy at 0K	-52.007727
Energy at 298.15K	-52.010249
HF Energy	-52.007727
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2584	2584	0.00
2	A₁	1224	1224	0.00
3	A₁	882	882	0.00
4	B₁	549	549	0.00
5	B₂	2558	2558	91.40
6	B₂	1169	1169	3.76
7	E	2638	2638	97.32
7	E	2638	2638	97.32
8	E	995	995	30.39
8	E	995	995	30.39
9	E	446	446	1.89
9	E	446	446	1.89

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.821
B2	0.000	0.000	-0.821
H3	0.000	1.018	1.460
H4	0.000	-1.018	1.460
H5	1.018	0.000	-1.460
H6	-1.018	0.000	-1.460

	B1	B2	H3	H4	H5	H6
B1		1.6423	1.2017	1.2017	2.4978	2.4978
B2	1.6423		2.4978	2.4978	1.2017	1.2017
H3	1.2017	2.4978		2.0358	3.2553	3.2553
H4	1.2017	2.4978	2.0358		3.2553	3.2553
H5	2.4978	1.2017	3.2553	3.2553		2.0358
H6	2.4978	1.2017	3.2553	3.2553	2.0358

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.108	B1	B2	H6	122.108
B2	B1	H3	122.108	B2	B1	H4	122.108
H3	B1	H4	115.785	H5	B2	H6	115.785

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

using model chemistry: wB97X-D/6-31G

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	0.032
2	B	0.032
3	H	-0.016
4	H	-0.016
5	H	-0.016
6	H	-0.016

<r²>	28.762
(<r²>)^1/2	5.363

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

using model chemistry: wB97X-D/6-31G

States and conformations

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