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 CH3Cl (Methyl chloride)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
5.09700 0.44340 0.44340
Rotational Constants from 1966Herzberg
Calculated rotational constants for CH3Cl (Methyl chloride).

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
rCCl 1.785 1 2 1973Dun/McK:232
rCH 1.090 1 3 1973Dun/McK:232
aHCCl 110.75 2 1 3 1966Herzberg
aHCH 108.16 3 1 4 1973Dun/McK:232 from symmetry
picture of Methyl chloride

Bond descriptions

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

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.0000
Cl2 0.0000 0.0000 1.7810
H3 1.0424 0.0000 -0.3901
H4 -0.5212 0.9027 -0.3901
H5 -0.5212 -0.9027 -0.3901

Atom - Atom Distances (Å)

  C1 Cl2 H3 H4 H5

Calculated geometries for CH3Cl (Methyl chloride).
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squib reference DOI
1966Herzberg Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966  
1973Dun/McK:232 JL Duncan, DC McKean, PD Mallinson, RD McCulloch " Infrared Spectra of CHD2Cl and CHD2CCH and the geometries of Methyl Chloride and Propyne" J. Mol. Spec. 46, 232-239, 1973 10.1016/0022-2852(73)90039-8

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