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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   237  
Energy 298.15K   224  
Atomization Enthalpy 298.15K x218x
Atomization Enthalpy 0K x219x
Entropy (298.15K) entropy x207x
Entropy at any temperature   207  
Integrated Heat Capacity integrated heat capacity x206x
Heat Capacity (Cp) Heat capacity x206x
Nuclear Repulsion Energy   201  
HOMO-LUMO Energies HOMO energies   194  
Barriers to Internal Rotation internal rotation x16x
Geometries Cartesians x175  
Internal Coordinates bond lengths bond angles x175x
Products of moments of inertia moments of inertia x182x
Rotational Constants rotational constants x186x
Point Group  187 
Vibrations Vibrational Frequencies vibrations x185x
Vibrational Intensities  179 
Zero-point energies x185x
Vibrational scaling factors x
Anharmonic frequencies and constants   4  
Electronic States Electronic states x 0  
Electrostatics Atom charges   157  
Dipole dipole x149x
Quadrupole quadrupole  145 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   5  
Conformations   1