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

All data (experiment and calculated) in the CCCBDB for PCl5 (Phosphorus pentachloride)

Other names
Fosforo(pentacloruro di); Fosforpentachloride; Phosphorane, pentachloro-; Phosphore(pentachlorure de); Phosphoric chloride; Phosphorous pentachloride; Phosphorpentachlorid; Phosphorus chloride; Phosphorus pentachloride; Phosphorus perchloride; Phosphorus(V) chloride; Pieciochlorek fosforu; UN 1806; pentachlorophosphorane;
INChI
InChI=1/Cl5P/c1-6(2,3,4)5

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   201  
Energy 298.15K   174  
Atomization Enthalpy 298.15K x169x
Atomization Enthalpy 0K x171x
Entropy (298.15K) entropy x170x
Entropy at any temperature   170  
Integrated Heat Capacity integrated heat capacity x170x
Heat Capacity (Cp) Heat capacity x170x
Nuclear Repulsion Energy   184  
HOMO-LUMO Energies HOMO energies   174  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x167  
Internal Coordinates bond lengths bond angles x167x
Products of moments of inertia moments of inertia  174 
Rotational Constants rotational constants  179 
Point Group  180 
Vibrations Vibrational Frequencies vibrations x178x
Vibrational Intensities  177 
Zero-point energies x178x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   150  
Dipole dipole x150x
Quadrupole quadrupole  146 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1