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	hartrees
Energy at 0K	-52.052243
Energy at 298.15K	-52.054674
HF Energy	-52.052243
Nuclear repulsion energy	22.210879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2568	2568	0.00
2	A₁	1200	1200	0.00
3	A₁	868	868	0.00
4	B₁	555	555	0.00
5	B₂	2546	2546	71.55
6	B₂	1137	1137	3.60
7	E	2612	2612	90.64
7	E	2612	2612	90.64
8	E	993	993	22.96
8	E	993	993	22.96
9	E	391	391	4.37
9	E	391	391	4.37

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.822
B2	0.000	0.000	-0.822
H3	0.000	1.021	1.465
H4	0.000	-1.021	1.465
H5	1.021	0.000	-1.465
H6	-1.021	0.000	-1.465

	B1	B2	H3	H4	H5	H6
B1		1.6433	1.2070	1.2070	2.5044	2.5044
B2	1.6433		2.5044	2.5044	1.2070	1.2070
H3	1.2070	2.5044		2.0424	3.2668	3.2668
H4	1.2070	2.5044	2.0424		3.2668	3.2668
H5	2.5044	1.2070	3.2668	3.2668		2.0424
H6	2.5044	1.2070	3.2668	3.2668	2.0424

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.214	B1	B2	H6	122.214
B2	B1	H3	122.214	B2	B1	H4	122.214
H3	B1	H4	115.572	H5	B2	H6	115.572

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

using model chemistry: TPSSh/daug-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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Number	Element	Mulliken
1	B	-1.029
2	B	-1.029
3	H	0.514
4	H	0.514
5	H	0.514
6	H	0.514

<r²>	29.085
(<r²>)^1/2	5.393

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

using model chemistry: TPSSh/daug-cc-pVDZ

States and conformations

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