National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 CHCl3 (Chloroform)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.11015 0.11015 0.05932
Rotational Constants from 1995Car/Seo:215
Calculated rotational constants for CHCl3 (Chloroform).

Point Group C3v

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
rCH 1.073 1 2 1952Gho/Tra:605
rCCl 1.762 1 3 1956Wol:976
aClCCl 110.92 3 1 4 1956Wol:976
aHCCl 107.98 2 1 3 1956Wol:976 from symmetry
picture of Chloroform

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 1
C-Cl 3

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.5231
H2 0.0000 0.0000 1.5961
Cl3 0.0000 1.6562 -0.0928
Cl4 1.4343 -0.8281 -0.0928
Cl5 -1.4343 -0.8281 -0.0928

Atom - Atom Distances (Å)

  C1 H2 Cl3 Cl4 Cl5

Calculated geometries for CHCl3 (Chloroform).
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squib reference DOI
1952Gho/Tra:605 Ghosh, S., Trambarulo, R., Gordy, W., Microwave Spectra and Molecular Structures of Fluoroform, Chloroform, and Methyl Chloroform, J. of Chem. Phys., Vol. 20, #4, pgs. 605-607 10.1063/1.1700501
1956Wol:976 Wolfe, P. "Microwave Spectrum of Chloroform." Journal of Chemical Physics. 25, 976-981 (1956) 10.1063/1.1743153

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