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	hartrees
Energy at 0K	-51.845620
Energy at 298.15K	-51.848079
HF Energy	-51.636911
Nuclear repulsion energy	21.928179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	1220	1163
2	A₁	854	814
3	B₁	500	476
4	B₂	1154	1100
5	E	2633	2509
6	E	2632	2509
7	E	2576	2455
7	E	2556	2436
8	E	1001	954
8	E	1001	954
9	E	430	410
9	E	429	409

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.838
B2	0.000	0.000	-0.838
H3	0.000	1.032	1.479
H4	0.000	-1.032	1.479
H5	1.032	0.000	-1.479
H6	-1.032	0.000	-1.479

	B1	B2	H3	H4	H5	H6
B1		1.6760	1.2152	1.2152	2.5368	2.5368
B2	1.6760		2.5368	2.5368	1.2152	1.2152
H3	1.2152	2.5368		2.0643	3.2992	3.2992
H4	1.2152	2.5368	2.0643		3.2992	3.2992
H5	2.5368	1.2152	3.2992	3.2992		2.0643
H6	2.5368	1.2152	3.2992	3.2992	2.0643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	121.857	B1	B2	H6	121.857
B2	B1	H3	121.857	B2	B1	H4	121.857
H3	B1	H4	116.287	H5	B2	H6	116.287

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

using model chemistry: QCISD(T)/cc-pVDZ

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

using model chemistry: QCISD(T)/cc-pVDZ

States and conformations

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