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

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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for CH3O (Methoxy radical)

Other names
Methoxy; Methoxy radical; methoxyl;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   238  
Energy 298.15K   192  
Atomization Enthalpy 298.15K x187x
Atomization Enthalpy 0K x202x
Entropy (298.15K) entropy x158x
Entropy at any temperature   158  
Integrated Heat Capacity integrated heat capacity x158x
Heat Capacity (Cp) Heat capacity x158x
Nuclear Repulsion Energy   201  
HOMO-LUMO Energies HOMO energies   77  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x159  
Internal Coordinates bond lengths bond angles x159x
Products of moments of inertia moments of inertia  164 
Rotational Constants rotational constants x168x
Point Group  180 
Vibrations Vibrational Frequencies vibrations x1485x
Vibrational Intensities  209 
Zero-point energies x165x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   137  
Dipole dipole  131 
Quadrupole quadrupole  134 
Polarizability polarizability  116 
Other results Spin   142  
Number of basis functions   29  
Conformations   1  
2015 06 10 17:36