National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
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XIXIndex of properties
XXH-bond dimers
XXIOddities
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IV.D.4. (XII.A.2.)

Compare Experimental Geometries - experimental data

Species Name
CH3Cl+ Methyl chloride cation
The following table lists the experimentally determined internal coordinates. Coordinate descriptions starting with "r" are bond lengths, starting with "a" are bond angles, and starting with "d" are dihedral angles. Atom numbers are the numbers on the picture of the molecule below to indicate which atoms are invloved in the bond or angle.
Units: bond lengths are in Å, angles are in degrees.
description Value Reference Comment Atom number
rCCl 1.785 1973Dun/McK:232   1 2   
rCH 1.090 1973Dun/McK:232   1 3   
aHCCl 108.2 1973Dun/McK:232 by symmetry 2 1 3  
aHCH 110.8 1973Dun/McK:232   3 1 4  

picture of
References
squibreference
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