National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
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XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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II.A.3. (XII.A.1.)

Listing of experimental geometry data for B2Cl4 (Diboron tetrachloride)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
Rotational Constants from
Calculated rotational constants for B2Cl4 (Diboron tetrachloride).

Point Group C1

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rBCl 1.750 1 3 1969Rya/Hed:4986
rBB 1.702 1 2 1969Rya/Hed:4986
aClBCl 118.65 3 1 4 1969Rya/Hed:4986
aBBCl 120.675 1 2 5 1969Rya/Hed:4986 by symmetry
picture of Diboron tetrachloride

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
B-B 1
B-Cl 4

Atom x (Å) y (Å) z (Å)
B1 0.0000 0.0000 0.8510
B2 0.0000 0.0000 -0.8510
Cl3 0.0000 1.5140 1.7286
Cl4 0.0000 -1.5140 1.7286
Cl5 1.5140 0.0000 -1.7286
Cl6 -1.5140 0.0000 -1.7286

Atom - Atom Distances (Å)

  B1 B2 Cl3 Cl4 Cl5 Cl6

Calculated geometries for B2Cl4 (Diboron tetrachloride).
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squib reference DOI
1969Rya/Hed:4986 Ryan, Hedberg, Effect of Temperature on the Structure of Gaseous Molecules.* II. An Electron-Diffraction Investigation of the Molecular Structures of B2Cl4 and SiCl4. The Potential Function for Internal Rotation in B2Cl4., J. Chem. Phys., Vol. 50, #11, pgs. 4986-4995 10.1063/1.1670995

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