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

All data (experiment and calculated) in the CCCBDB for C3H5ClO2 (Carbonochloridic acid, ethyl ester)

Other names
Carbonochloridic acid, ethyl ester; Cathyl chloride; Chlorocarbonate D'ethyle; Chlorocarbonic acid, ethyl ester; Chloroformic acid, ethyl ester; Clhorameisensaeureaethylester; ECF; Ethoxycarbonyl chloride; Ethyl chlorocarbonate; Ethyl chloroformate; Ethylchloorformiaat; Ethyle, chloroformiat D'; Ethylester kyseliny chlormravenci; Etil clorocarbonato; Etil cloroformiato; Formic acid, chloro-, ethyl ester; TL 423; UN 1182; ethyl carbonochloridate;
INChI
InChI=1/C3H5ClO2/c1-2-6-3(4)5/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      
Energy 0K   181  
Energy 298.15K   156  
Atomization Enthalpy 298.15K x152x
Atomization Enthalpy 0K  152 
Entropy (298.15K) entropy  153 
Entropy at any temperature   153  
Integrated Heat Capacity integrated heat capacity  153 
Heat Capacity (Cp) Heat capacity  153 
Nuclear Repulsion Energy   174  
HOMO-LUMO Energies HOMO energies   169  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  158  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  168 
Rotational Constants rotational constants  172 
Point Group  172 
Vibrations Vibrational Frequencies vibrations  169 
Vibrational Intensities  169 
Zero-point energies  169 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   146  
Dipole dipole  148 
Quadrupole quadrupole  144 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1