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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   225  
Energy 298.15K   208  
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   194  
HOMO-LUMO Energies HOMO energies   183  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x175  
Internal Coordinates bond lengths bond angles x175x
Products of moments of inertia moments of inertia x183x
Rotational Constants rotational constants x187x
Point Group  187 
Vibrations Vibrational Frequencies vibrations x185x
Vibrational Intensities x180x
Zero-point energies x185x
Vibrational scaling factors x
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   149  
Dipole dipole  149 
Quadrupole quadrupole  144 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   5  
Conformations   1