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	hartrees
Energy at 0K	-52.066189
Energy at 298.15K
HF Energy	-52.066189
Nuclear repulsion energy	22.433652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2571	2571	0.00
2	A₁	1198	1198	0.00
3	A₁	869	869	0.00
4	B₁	566	566	0.00
5	B₂	2551	2551	60.19
6	B₂	1137	1137	2.07
7	E	2613	2613	80.02
7	E	2613	2613	80.02
8	E	993	993	25.21
8	E	993	993	25.21
9	E	392	392	3.85
9	E	392	392	3.85

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.813
B2	0.000	0.000	-0.813
H3	0.000	1.012	1.449
H4	0.000	-1.012	1.449
H5	1.012	0.000	-1.449
H6	-1.012	0.000	-1.449

	B1	B2	H3	H4	H5	H6
B1		1.6265	1.1955	1.1955	2.4788	2.4788
B2	1.6265		2.4788	2.4788	1.1955	1.1955
H3	1.1955	2.4788		2.0244	3.2330	3.2330
H4	1.1955	2.4788	2.0244		3.2330	3.2330
H5	2.4788	1.1955	3.2330	3.2330		2.0244
H6	2.4788	1.1955	3.2330	3.2330	2.0244

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.151	B1	B2	H6	122.151
B2	B1	H3	122.151	B2	B1	H4	122.151
H3	B1	H4	115.699	H5	B2	H6	115.699

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

using model chemistry: B3LYP/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	-0.021
2	B	-0.021
3	H	0.010
4	H	0.010
5	H	0.010
6	H	0.010

<r²>	28.726
(<r²>)^1/2	5.360

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

using model chemistry: B3LYP/aug-cc-pCVTZ

States and conformations

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