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	hartrees
Energy at 0K	-51.927407
Energy at 298.15K	-51.929685
HF Energy	-51.927407
Nuclear repulsion energy	22.225390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2502	2502	0.00
2	A₁	1131	1131	0.00
3	A₁	868	868	0.00
4	B₁	583	583	0.00
5	B₂	2480	2480	44.60
6	B₂	1055	1055	0.10
7	E	2551	2551	62.75
7	E	2551	2551	62.75
8	E	943	943	18.39
8	E	943	943	18.39
9	E	328	328	1.53
9	E	328	328	1.53

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.814
B2	0.000	0.000	-0.814
H3	0.000	1.026	1.467
H4	0.000	-1.026	1.467
H5	1.026	0.000	-1.467
H6	-1.026	0.000	-1.467

	B1	B2	H3	H4	H5	H6
B1		1.6274	1.2163	1.2163	2.5006	2.5006
B2	1.6274		2.5006	2.5006	1.2163	1.2163
H3	1.2163	2.5006		2.0524	3.2726	3.2726
H4	1.2163	2.5006	2.0524		3.2726	3.2726
H5	2.5006	1.2163	3.2726	3.2726		2.0524
H6	2.5006	1.2163	3.2726	3.2726	2.0524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.467	B1	B2	H6	122.467
B2	B1	H3	122.467	B2	B1	H4	122.467
H3	B1	H4	115.066	H5	B2	H6	115.066

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

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

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	-1.559
2	B	-1.559
3	H	0.780
4	H	0.780
5	H	0.780
6	H	0.780

<r²>	29.068
(<r²>)^1/2	5.391

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

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

States and conformations

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