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	hartrees
Energy at 0K	-52.014435
Energy at 298.15K
HF Energy	-52.014435
Nuclear repulsion energy	22.398799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2516	2516	0.00
2	A₁	1162	1162	0.00
3	A₁	864	864	0.00
4	B₁	579	579	0.00
5	B₂	2496	2496	51.47
6	B₂	1101	1101	0.16
7	E	2551	2551	72.56
7	E	2551	2551	72.56
8	E	970	970	22.06
8	E	970	970	22.06
9	E	366	366	2.68
9	E	366	366	2.68

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.811
B2	0.000	0.000	-0.811
H3	0.000	1.014	1.455
H4	0.000	-1.014	1.455
H5	1.014	0.000	-1.455
H6	-1.014	0.000	-1.455

	B1	B2	H3	H4	H5	H6
B1		1.6223	1.2016	1.2016	2.4830	2.4830
B2	1.6223		2.4830	2.4830	1.2016	1.2016
H3	1.2016	2.4830		2.0290	3.2447	3.2447
H4	1.2016	2.4830	2.0290		3.2447	3.2447
H5	2.4830	1.2016	3.2447	3.2447		2.0290
H6	2.4830	1.2016	3.2447	3.2447	2.0290

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.409	B1	B2	H6	122.409
B2	B1	H3	122.409	B2	B1	H4	122.409
H3	B1	H4	115.182	H5	B2	H6	115.182

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

using model chemistry: BLYP/aug-cc-pCVTZ

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	-0.066
2	B	-0.066
3	H	0.033
4	H	0.033
5	H	0.033
6	H	0.033

<r²>	28.842
(<r²>)^1/2	5.370

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

using model chemistry: BLYP/aug-cc-pCVTZ

States and conformations

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