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 CH2OH (Hydroxymethyl radical)

Other names
Hydroxymethyl; Hydroxymethyl radical; Methyl radical, hydroxy-; Methyl, hydroxy-;

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   547  
Energy 298.15K   56  
Atomization Enthalpy 298.15K x44x
Atomization Enthalpy 0K x46x
Entropy (298.15K) entropy x17x
Entropy at any temperature   17  
Integrated Heat Capacity integrated heat capacity x17x
Heat Capacity (Cp) Heat capacity x17x
Nuclear Repulsion Energy   513  
HOMO-LUMO Energies HOMO energies   407  
Barriers to Internal Rotation internal rotation  75 
Geometries Cartesians  463  
Internal Coordinates bond lengths bond angles  463 
Products of moments of inertia moments of inertia x465x
Rotational Constants rotational constants x475x
Point Group  512 
Vibrations Vibrational Frequencies vibrations x4257x
Vibrational Intensities  596 
Zero-point energies  473 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   287  
Dipole dipole  314 
Quadrupole quadrupole  303 
Polarizability polarizability  296 
Other results Spin   511  
Number of basis functions   37  
Conformations   1  
2015 06 10 17:36