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	hartrees
Energy at 0K	-51.935695
Energy at 298.15K	-51.938173
HF Energy	-51.935695
Nuclear repulsion energy	22.312576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2592	2478	0.00
2	A₁	1209	1155	0.00
3	A₁	893	854	0.00
4	B₁	570	545	0.00
5	B₂	2567	2454	69.35
6	B₂	1149	1099	1.05
7	E	2645	2529	81.51
7	E	2645	2529	81.51
8	E	987	944	27.24
8	E	987	944	27.24
9	E	416	398	1.01
9	E	416	398	1.01

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.817
B2	0.000	0.000	-0.817
H3	0.000	1.018	1.459
H4	0.000	-1.018	1.459
H5	1.018	0.000	-1.459
H6	-1.018	0.000	-1.459

	B1	B2	H3	H4	H5	H6
B1		1.6332	1.2033	1.2033	2.4926	2.4926
B2	1.6332		2.4926	2.4926	1.2033	1.2033
H3	1.2033	2.4926		2.0351	3.2533	3.2533
H4	1.2033	2.4926	2.0351		3.2533	3.2533
H5	2.4926	1.2033	3.2533	3.2533		2.0351
H6	2.4926	1.2033	3.2533	3.2533	2.0351

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.259	B1	B2	H6	122.259
B2	B1	H3	122.259	B2	B1	H4	122.259
H3	B1	H4	115.481	H5	B2	H6	115.481

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

using model chemistry: PBE1PBE/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	0.013
2	B	0.013
3	H	-0.007
4	H	-0.007
5	H	-0.007
6	H	-0.007

<r²>	28.638
(<r²>)^1/2	5.351

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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