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

All data (experiment and calculated) in the CCCBDB for CCl2O (Phosgene)

Other names
Carbon dichloride oxide; Carbon oxychloride; Carbone; Carbonic chloride; Carbonic dichloride; Carbonio; Carbonyl chloride; Carbonyl dichloride; Carbonylchlorid; CG; Chloroformyl chloride; Fosgeen; Fosgen; Fosgene; Koolstofoxychloride; NCI-C60219; Phosgen; Phosgene; Rcra waste number P095; UN 1076;
INChI
InChI=1/CCl2O/c2-1(3)4

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   246  
Energy 298.15K   209  
Atomization Enthalpy 298.15K x202x
Atomization Enthalpy 0K x208x
Entropy (298.15K) entropy x192x
Entropy at any temperature   192  
Integrated Heat Capacity integrated heat capacity x192x
Heat Capacity (Cp) Heat capacity x192x
Nuclear Repulsion Energy   215  
HOMO-LUMO Energies HOMO energies   205  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x195  
Internal Coordinates bond lengths bond angles x195x
Products of moments of inertia moments of inertia x203x
Rotational Constants rotational constants x208x
Point Group  208 
Vibrations Vibrational Frequencies vibrations x205x
Vibrational Intensities x200x
Zero-point energies x205x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   159  
Dipole dipole x164x
Quadrupole quadrupole  157 
Polarizability polarizability  140 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1