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	hartrees
Energy at 0K	-52.050983
Energy at 298.15K	-52.053416
HF Energy	-52.050983
Nuclear repulsion energy	22.304969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2584	2488	0.00
2	A₁	1205	1160	0.00
3	A₁	870	838	0.00
4	B₁	553	532	0.00
5	B₂	2562	2467	79.10
6	B₂	1140	1098	3.22
7	E	2626	2528	98.16
7	E	2626	2528	98.16
8	E	994	957	26.64
8	E	994	957	26.64
9	E	400	385	2.94
9	E	400	385	2.94

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.819
B2	0.000	0.000	-0.819
H3	0.000	1.016	1.459
H4	0.000	-1.016	1.459
H5	1.016	0.000	-1.459
H6	-1.016	0.000	-1.459

	B1	B2	H3	H4	H5	H6
B1		1.6388	1.2002	1.2002	2.4945	2.4945
B2	1.6388		2.4945	2.4945	1.2002	1.2002
H3	1.2002	2.4945		2.0313	3.2523	3.2523
H4	1.2002	2.4945	2.0313		3.2523	3.2523
H5	2.4945	1.2002	3.2523	3.2523		2.0313
H6	2.4945	1.2002	3.2523	3.2523	2.0313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.198	B1	B2	H6	122.198
B2	B1	H3	122.198	B2	B1	H4	122.198
H3	B1	H4	115.603	H5	B2	H6	115.603

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

using model chemistry: B3LYPultrafine/6-31+G**

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	0.010
2	B	0.010
3	H	-0.005
4	H	-0.005
5	H	-0.005
6	H	-0.005

<r²>	28.977
(<r²>)^1/2	5.383

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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