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 CH3Cl (Methyl chloride)

Other names
Artic; Chloor-methaan; Chlor-methan; Chloromethane; Chlorure de methyle; Clorometano; Cloruro di metile; Freon 40; Methane, chloro-; Methyl chloride; Methylchlorid; Metylu chlorek; Monochloromethane; R 40; Rcra waste number U045; UN 1063;

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   362  
Energy 298.15K   225  
Atomization Enthalpy 298.15K x219x
Atomization Enthalpy 0K x229x
Entropy (298.15K) entropy x208x
Entropy at any temperature   208  
Integrated Heat Capacity integrated heat capacity x208x
Heat Capacity (Cp) Heat capacity x208x
Nuclear Repulsion Energy   305  
HOMO-LUMO Energies HOMO energies   317  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x295  
Internal Coordinates bond lengths bond angles x295x
Products of moments of inertia moments of inertia x302x
Rotational Constants rotational constants x306x
Point Group  308 
Vibrations Vibrational Frequencies vibrations x2736x
Vibrational Intensities x298x
Zero-point energies x304x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   214  
Dipole dipole x229x
Quadrupole quadrupole x205x
Polarizability polarizability x201x
Other results Spin   0  
Number of basis functions   7  
Conformations   1  
2015 06 10 17:36