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 CH3CH2Cl (Ethyl chloride)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
1.04530 0.18325 0.16553
Rotational Constants from 1962Sch/Jac:1245
Calculated rotational constants for CH3CH2Cl (Ethyl chloride).

Point Group Cs

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
rCC 1.510 1 2 1998Kuc
rCCl 1.789 2 6 1998Kuc
rCH 1.086 2 7 1998Kuc next to Cl
rCH 1.090 1 3 1998Kuc symmetric H
rCH 1.089 1 4 1998Kuc
aCCCl 111.02 1 2 6 1998Kuc
aHCC 110.53 2 1 4 1998Kuc asymetric H on CH3
aHCH 108.26 4 1 5 1998Kuc asymetric Hs on CH3
aHCC 109.3 2 1 3 1998Kuc symmetric H on CH3
aHCC 111.81 1 2 7 1998Kuc H on CH2Cl
aHCH 108.99 7 2 8 1998Kuc CH2Cl end
picture of Ethyl chloride

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 5
C-C 1
C-Cl 1

Atom x (Å) y (Å) z (Å)
C1 1.5949 -0.3563 -0.0000
C2 0.4757 0.6568 -0.0004
H3 2.5527 0.1648 0.0000
H4 1.5351 -0.9919 -0.8828
H5 1.5347 -0.9917 0.8828
Cl6 -1.1206 -0.1505 -0.0005
H7 0.5089 1.2945 -0.8790
H8 0.4949 1.2796 0.8893

Atom - Atom Distances (Å)

  C1 C2 H3 H4 H5 Cl6 H7 H8

Calculated geometries for CH3CH2Cl (Ethyl chloride).
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squib reference DOI
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998  

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