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
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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to

return to home page

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).
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to
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
1995Car/Seo:215 JH Carpenter, PJ Seo, DH Whiffen "THE ROTATIONAL SPECTRUM OF CHLOROFORM IN ITS GROUND AND EXCITED VIBRATIONAL-STATES" J. Mol. Spect. 170(1) 215-227, 1995 10.1006/jmsp.1995.1066

Got a better number? Please email us at