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 CH2Cl (chloromethyl radical)


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      
Enthalpy 0K enthalpy of formation      
Energy 0K   536  
Energy 298.15K   16  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   558  
HOMO-LUMO Energies HOMO energies   558  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  558  
Internal Coordinates bond lengths bond angles x558x
Products of moments of inertia moments of inertia x534x
Rotational Constants rotational constants x546x
Point Group  560 
Vibrations Vibrational Frequencies vibrations x3264x
Vibrational Intensities  493 
Zero-point energies  544 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   317  
Dipole dipole  325 
Quadrupole quadrupole  317 
Polarizability polarizability  291 
Other results Spin   557  
Number of basis functions   34  
Conformations   2 x
2015 06 10 17:36