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

All data (experiment and calculated) in the CCCBDB for Cl3PO (Phosphoryl chloride)

Other names
Fosforoxychlorid; Oxychlorid fosforecny; Phosphoric chloride; Phosphoric trichloride; Phosphorous oxychloride; Phosphorus chloride oxide (POCl3); Phosphorus oxide chloride; Phosphorus oxide trichloride; Phosphorus oxychloride; Phosphorus oxytrichloride; Phosphorus(V) trichloride oxide; Phosphoryl chloride; Phosphoryl trichloride; Trichlorophosphine oxide; Trichlorophosphorus oxide; UN 1810;
INChI
InChI=1/Cl3OP/c1-5(2,3)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   207  
Energy 298.15K   177  
Atomization Enthalpy 298.15K x172x
Atomization Enthalpy 0K x179x
Entropy (298.15K) entropy x177x
Entropy at any temperature   177  
Integrated Heat Capacity integrated heat capacity x177x
Heat Capacity (Cp) Heat capacity x177x
Nuclear Repulsion Energy   192  
HOMO-LUMO Energies HOMO energies   183  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x174  
Internal Coordinates bond lengths bond angles x174x
Products of moments of inertia moments of inertia x184x
Rotational Constants rotational constants x189x
Point Group  189 
Vibrations Vibrational Frequencies vibrations x188x
Vibrational Intensities  186 
Zero-point energies x188x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   154  
Dipole dipole  154 
Quadrupole quadrupole  148 
Polarizability polarizability  137 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1