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	hartrees
Energy at 0K	-51.959313
Energy at 298.15K	-51.961769
HF Energy	-51.907878
Nuclear repulsion energy	22.322998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2582	2582	0.00
2	A₁	1217	1217	0.00
3	A₁	867	867	0.00
4	B₁	547	547	0.00
5	B₂	2562	2562	71.52
6	B₂	1153	1153	5.82
7	E	2631	2631	90.44
7	E	2631	2631	90.44
8	E	1001	1001	25.91
8	E	1001	1001	25.91
9	E	411	411	4.12
9	E	411	411	4.12

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.820
B2	0.000	0.000	-0.820
H3	0.000	1.015	1.456
H4	0.000	-1.015	1.456
H5	1.015	0.000	-1.456
H6	-1.015	0.000	-1.456

	B1	B2	H3	H4	H5	H6
B1		1.6396	1.1980	1.1980	2.4922	2.4922
B2	1.6396		2.4922	2.4922	1.1980	1.1980
H3	1.1980	2.4922		2.0296	3.2473	3.2473
H4	1.1980	2.4922	2.0296		3.2473	3.2473
H5	2.4922	1.1980	3.2473	3.2473		2.0296
H6	2.4922	1.1980	3.2473	3.2473	2.0296

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.105	B1	B2	H6	122.105
B2	B1	H3	122.105	B2	B1	H4	122.105
H3	B1	H4	115.790	H5	B2	H6	115.790

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

using model chemistry: B2PLYP/6-311G*

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	-0.157
2	B	-0.157
3	H	0.078
4	H	0.078
5	H	0.078
6	H	0.078

<r²>	29.026
(<r²>)^1/2	5.388

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

using model chemistry: B2PLYP/6-311G*

States and conformations

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