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	hartrees
Energy at 0K	-51.942650
Energy at 298.15K	-51.944943
HF Energy	-51.942650
Nuclear repulsion energy	22.376023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2510	2493	0.00
2	A₁	1142	1134	0.00
3	A₁	870	864	0.00
4	B₁	591	587	0.00
5	B₂	2490	2473	41.12
6	B₂	1071	1063	0.26
7	E	2554	2536	56.48
7	E	2554	2536	56.48
8	E	948	941	20.70
8	E	948	941	20.70
9	E	332	329	1.09
9	E	332	329	1.09

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.809
B2	0.000	0.000	-0.809
H3	0.000	1.018	1.457
H4	0.000	-1.018	1.457
H5	1.018	0.000	-1.457
H6	-1.018	0.000	-1.457

	B1	B2	H3	H4	H5	H6
B1		1.6182	1.2069	1.2069	2.4842	2.4842
B2	1.6182		2.4842	2.4842	1.2069	1.2069
H3	1.2069	2.4842		2.0367	3.2501	3.2501
H4	1.2069	2.4842	2.0367		3.2501	3.2501
H5	2.4842	1.2069	3.2501	3.2501		2.0367
H6	2.4842	1.2069	3.2501	3.2501	2.0367

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.457	B1	B2	H6	122.457
B2	B1	H3	122.457	B2	B1	H4	122.457
H3	B1	H4	115.085	H5	B2	H6	115.085

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	-0.083
2	B	-0.083
3	H	0.042
4	H	0.042
5	H	0.042
6	H	0.042

<r²>	28.742
(<r²>)^1/2	5.361

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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