National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
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 CCl4 (Carbon tetrachloride)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.05713 0.05713 0.05713
Rotational Constants from 1984Yam/Tak:3800
Calculated rotational constants for CCl4 (Carbon tetrachloride).

Point Group Td

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
rCCl 1.767 1 2 1998Kuc
aClCCl 109.4712 2 1 3 from symmetry
picture of Carbon tetrachloride

Bond descriptions

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

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.0000
Cl2 1.0202 1.0202 1.0202
Cl3 -1.0202 -1.0202 1.0202
Cl4 -1.0202 1.0202 -1.0202
Cl5 1.0202 -1.0202 -1.0202

Atom - Atom Distances (Å)

  C1 Cl2 Cl3 Cl4 Cl5

Calculated geometries for CCl4 (Carbon tetrachloride).
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squib reference DOI
1984Yam/Tak:3800 Yamamoto, S.; Takami, M.; Kuchitsu, K. "Diode laser spectroscopy of the (nu)3 band of carbon tetrachloride (C35Cl4) Stark modulation and cold jet infrared absorption spectrum." Journal of Chemical Physics. 81, 3800-3804 (1984) 10.1063/1.448181
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998  

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