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Listing of experimental geometry data for CH3Cl (Methyl chloride)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
5.19800 0.44340 0.44340
Rotational Constants from 1973Dun/McK:232
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 108.16 2 1 3 1973Dun/McK:232 by symmetry
aHCH 110.75 3 1 4 1973Dun/McK:232
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 -1.1282
Cl2 0.0000 0.0000 0.6572
H3 0.0000 1.0357 -1.4679
H4 0.8969 -0.5179 -1.4679
H5 -0.8969 -0.5179 -1.4679

Atom - Atom Distances (Å)
  C1 Cl2 H3 H4 H5
C11.78541.09001.09001.0900
Cl21.78542.36412.36412.3641
H31.09002.36411.79391.7939
H41.09002.36411.79391.7939
H51.09002.36411.79391.7939

Calculated geometries for CH3Cl (Methyl chloride).
References
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squib reference DOI
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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