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

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II.A.3. (XII.A.1.)

Listing of experimental geometry data for CH3OCl (methyl hypochlorite)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
1.40312 0.21004 0.18915
Rotational Constants from 1964Rig/But:2109
Calculated rotational constants for CH3OCl (methyl hypochlorite).

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
rCH 1.086 3 5 1976Hellwege(II/7) out of plane H
rCH 1.111 3 4 1976Hellwege(II/7) in plane CH
rOCl 1.674 1 2 1976Hellwege(II/7)
rCO 1.389 1 3 1976Hellwege(II/7)
aHCH 110.5 4 3 5 1976Hellwege(II/7) in plane to out of plane
aHCH 108.3 5 3 6 1976Hellwege(II/7) out of plane to out of plane
aCOCl 112.8 2 1 3 1976Hellwege(II/7)
picture of methyl hypochlorite

Bond descriptions

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

Atom x (Å) y (Å) z (Å)
O1 -0.5592 0.5972 0.0000
Cl2 0.9600 -0.1063 0.0000
C3 -1.5856 -0.3385 0.0000
H4 -2.5193 0.2154 0.0000
H5 -1.5169 -0.9859 -0.9010
H6 -1.5169 -0.9859 0.9010

Atom - Atom Distances (Å)

  O1 Cl2 C3 H4 H5 H6

Calculated geometries for CH3OCl (methyl hypochlorite).
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squib reference DOI
1964Rig/But:2109 JS Rigden, SS Butcher "Microwave Spectrum of Methyl Hypochlorite" J. Chem. Phys. 40(8), 2109, 1964 10.1063/1.1725479
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  

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