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

All data (experiment and calculated) in the CCCBDB for CH3CH2Cl (Ethyl chloride)

Other names
Aethylchlorid; Aethylis; Aethylis chloridum; Anodynon; Chelen; Chloorethaan; Chlorene; Chlorethyl; Chloridum; Chloroaethan; Chloroethane; Chlorure D'ethyle; Chloryl; Chloryl anesthetic; Cloretilo; Cloroetano; Cloruro di etile; Dublofix; Ethane, chloro-; Ether chloratus; Ether hydrochloric; Ether muriatic; Ethyl Chloride; Etylu chlorek; Hydrochloric ether; Kelene; Monochlorethane; Monochloroethane; Muriatic ether; Narcotile; NCI-C06224; UN 1037;
INChI
InChI=1/C2H5Cl/c1-2-3/h2H2,1H3

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   258  
Energy 298.15K   225  
Atomization Enthalpy 298.15K x218x
Atomization Enthalpy 0K x219x
Entropy (298.15K) entropy x206x
Entropy at any temperature   206  
Integrated Heat Capacity integrated heat capacity x206x
Heat Capacity (Cp) Heat capacity x206x
Nuclear Repulsion Energy   222  
HOMO-LUMO Energies HOMO energies   216  
Barriers to Internal Rotation internal rotation x16x
Geometries Cartesians x195  
Internal Coordinates bond lengths bond angles x195x
Products of moments of inertia moments of inertia x202x
Rotational Constants rotational constants x207x
Point Group  208 
Vibrations Vibrational Frequencies vibrations x205x
Vibrational Intensities  199 
Zero-point energies x205x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   167  
Dipole dipole x164x
Quadrupole quadrupole  158 
Polarizability polarizability  141 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1