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	hartrees
Energy at 0K	-52.065193
Energy at 298.15K	-52.067631
HF Energy	-52.065193
Nuclear repulsion energy	22.428422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2574	2574	0.00
2	A₁	1200	1200	0.00
3	A₁	872	872	0.00
4	B₁	567	567	0.00
5	B₂	2554	2554	61.05
6	B₂	1138	1138	1.99
7	E	2617	2617	80.91
7	E	2617	2617	80.91
8	E	996	996	25.61
8	E	996	996	25.61
9	E	395	395	3.65
9	E	395	395	3.65

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.814
B2	0.000	0.000	-0.814
H3	0.000	1.012	1.450
H4	0.000	-1.012	1.450
H5	1.012	0.000	-1.450
H6	-1.012	0.000	-1.450

	B1	B2	H3	H4	H5	H6
B1		1.6271	1.1956	1.1956	2.4794	2.4794
B2	1.6271		2.4794	2.4794	1.1956	1.1956
H3	1.1956	2.4794		2.0246	3.2337	3.2337
H4	1.1956	2.4794	2.0246		3.2337	3.2337
H5	2.4794	1.1956	3.2337	3.2337		2.0246
H6	2.4794	1.1956	3.2337	3.2337	2.0246

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.150	B1	B2	H6	122.150
B2	B1	H3	122.150	B2	B1	H4	122.150
H3	B1	H4	115.700	H5	B2	H6	115.700

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

using model chemistry: B3LYPultrafine/Def2TZVPP

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	-0.097
2	B	-0.097
3	H	0.049
4	H	0.049
5	H	0.049
6	H	0.049

<r²>	28.732
(<r²>)^1/2	5.360

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

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

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