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 CH3O (Methoxy radical)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
5.20590 0.93168  
Rotational Constants from 1989Liu/Dam:2266
Calculated rotational constants for CH3O (Methoxy radical).

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
rCO 1.405 1 2 1982Jackels:505
rCH 1.112 1 3 1982Jackels:505
aHCO 111.3 2 1 3 1982Jackels:505
aHCH 107.58 3 1 4 1982Jackels:505 by symmetry
picture of Methoxy radical

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

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 -0.5899
O2 0.0000 0.0000 0.8151
H3 0.0000 1.0360 -0.9938
H4 0.8972 -0.5180 -0.9938
H5 -0.8972 -0.5180 -0.9938

Atom - Atom Distances (Å)

  C1 O2 H3 H4 H5

Calculated geometries for CH3O (Methoxy radical).
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squib reference DOI
1982Jackels:505 Jackels, Charles, A theoretical potential energy surface study of several states of the methoxy radical, J. of Chem. Phys., Vol. 76, #1, pgs. 505-515 10.1063/1.442752
1989Liu/Dam:2266 Liu, X.; Damo, C.; Lin, T.; Foster, S.; Misra, P.; Yu, L.; Miller, T. "Free Jet-Cooled Laser-Induced Fluorescence Spectrum of Methoxy Radical." Journal of Physical Chemistry. 93, 2266-2275 (1989) 10.1021/j100343a016

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