National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to

return to home page

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
rHC 1.086 3 5 1976Hellwege(II/7) out of plane H
rHC 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).
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to
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.  

Got a better number? Please email us at