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	hartrees
Energy at 0K	-52.052871
Energy at 298.15K	-52.055319
HF Energy	-52.052871
Nuclear repulsion energy	22.261121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2593	2496	0.00
2	A₁	1220	1174	0.00
3	A₁	869	836	0.00
4	B₁	552	532	0.00
5	B₂	2570	2474	88.59
6	B₂	1158	1114	4.71
7	E	2634	2536	104.93
7	E	2634	2536	104.93
8	E	999	962	26.70
8	E	999	962	26.70
9	E	405	390	3.34
9	E	405	390	3.34

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.824
B2	0.000	0.000	-0.824
H3	0.000	1.018	1.459
H4	0.000	-1.018	1.459
H5	1.018	0.000	-1.459
H6	-1.018	0.000	-1.459

	B1	B2	H3	H4	H5	H6
B1		1.6483	1.1997	1.1997	2.4998	2.4998
B2	1.6483		2.4998	2.4998	1.1997	1.1997
H3	1.1997	2.4998		2.0359	3.2537	3.2537
H4	1.1997	2.4998	2.0359		3.2537	3.2537
H5	2.4998	1.1997	3.2537	3.2537		2.0359
H6	2.4998	1.1997	3.2537	3.2537	2.0359

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	121.948	B1	B2	H6	121.948
B2	B1	H3	121.948	B2	B1	H4	121.948
H3	B1	H4	116.105	H5	B2	H6	116.105

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

using model chemistry: TPSSh/6-31+G**

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	0.020
2	B	0.020
3	H	-0.010
4	H	-0.010
5	H	-0.010
6	H	-0.010

<r²>	29.009
(<r²>)^1/2	5.386

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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