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	hartrees
Energy at 0K	-51.975610
Energy at 298.15K	-51.978082
HF Energy	-51.917003
Nuclear repulsion energy	22.366428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2605	2486	0.00
2	A₁	1226	1170	0.00
3	A₁	871	831	0.00
4	B₁	548	523	0.00
5	B₂	2585	2467	71.60
6	B₂	1165	1112	5.94
7	E	2655	2533	87.43
7	E	2655	2533	87.43
8	E	1008	962	27.92
8	E	1008	962	27.92
9	E	412	393	4.37
9	E	412	393	4.37

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.819
B2	0.000	0.000	-0.819
H3	0.000	1.014	1.452
H4	0.000	-1.014	1.452
H5	1.014	0.000	-1.452
H6	-1.014	0.000	-1.452

	B1	B2	H3	H4	H5	H6
B1		1.6376	1.1951	1.1951	2.4866	2.4866
B2	1.6376		2.4866	2.4866	1.1951	1.1951
H3	1.1951	2.4866		2.0273	3.2383	3.2383
H4	1.1951	2.4866	2.0273		3.2383	3.2383
H5	2.4866	1.1951	3.2383	3.2383		2.0273
H6	2.4866	1.1951	3.2383	3.2383	2.0273

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	121.987	B1	B2	H6	121.987
B2	B1	H3	121.987	B2	B1	H4	121.987
H3	B1	H4	116.026	H5	B2	H6	116.026

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

using model chemistry: B2PLYP/TZVP

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	0.039
2	B	0.039
3	H	-0.020
4	H	-0.020
5	H	-0.020
6	H	-0.020

<r²>	28.901
(<r²>)^1/2	5.376

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

using model chemistry: B2PLYP/TZVP

States and conformations

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