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	hartrees
Energy at 0K	-51.928078
Energy at 298.15K	-51.930365
HF Energy	-51.928078
Nuclear repulsion energy	22.295061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2524	2498	0.00
2	A₁	1145	1133	0.00
3	A₁	872	863	0.00
4	B₁	583	577	0.00
5	B₂	2503	2478	40.39
6	B₂	1074	1062	0.09
7	E	2570	2544	52.21
7	E	2570	2544	52.21
8	E	956	947	22.57
8	E	956	947	22.57
9	E	333	330	0.60
9	E	333	330	0.60

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.813
B2	0.000	0.000	-0.813
H3	0.000	1.019	1.464
H4	0.000	-1.019	1.464
H5	1.019	0.000	-1.464
H6	-1.019	0.000	-1.464

	B1	B2	H3	H4	H5	H6
B1		1.6265	1.2093	1.2093	2.4950	2.4950
B2	1.6265		2.4950	2.4950	1.2093	1.2093
H3	1.2093	2.4950		2.0386	3.2636	3.2636
H4	1.2093	2.4950	2.0386		3.2636	3.2636
H5	2.4950	1.2093	3.2636	3.2636		2.0386
H6	2.4950	1.2093	3.2636	3.2636	2.0386

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.553	B1	B2	H6	122.553
B2	B1	H3	122.553	B2	B1	H4	122.553
H3	B1	H4	114.893	H5	B2	H6	114.893

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.043
2	B	-0.043
3	H	0.022
4	H	0.022
5	H	0.022
6	H	0.022

<r²>	28.540
(<r²>)^1/2	5.342

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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