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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;
INChI
InChI=1/CH3Cl/c1-2/h1H3

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   337  
Energy 298.15K   238  
Atomization Enthalpy 298.15K x232x
Atomization Enthalpy 0K x243x
Entropy (298.15K) entropy x221x
Entropy at any temperature   221  
Integrated Heat Capacity integrated heat capacity x221x
Heat Capacity (Cp) Heat capacity x221x
Nuclear Repulsion Energy   284  
HOMO-LUMO Energies HOMO energies   293  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x271  
Internal Coordinates bond lengths bond angles x271x
Products of moments of inertia moments of inertia x278x
Rotational Constants rotational constants x283x
Point Group  285 
Vibrations Vibrational Frequencies vibrations x282x
Vibrational Intensities x257x
Zero-point energies x282x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   203  
Dipole dipole x199x
Quadrupole quadrupole x183x
Polarizability polarizability x182x
Other results Spin   0  
Number of basis functions   7  
Diagnostics   6  
Conformations   1