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

All data (experiment and calculated) in the CCCBDB for P (Phosphorus atom)

Other names
Phosphorous; Phosphorus; Phosphorus, red; Phosphorus-30; Red phosphorus; White phosphorus; UN 1338;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   1154  
Energy 298.15K   324  
Atomization Enthalpy 298.15K x0x
Atomization Enthalpy 0K x0x
Entropy (298.15K) entropy x332x
Entropy at any temperature   332  
Integrated Heat Capacity integrated heat capacity x332x
Heat Capacity (Cp) Heat capacity x332x
Nuclear Repulsion Energy   54  
HOMO-LUMO Energies HOMO energies   280  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  3  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  0 
Rotational Constants rotational constants  0 
Point Group  1042 
Vibrations Vibrational Frequencies vibrations  0 
Vibrational Intensities  0 
Zero-point energies x0x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   169  
Dipole dipole x144x
Quadrupole quadrupole  549 
Polarizability polarizability x7x
Other results Spin   969  
Number of basis functions   34  
Diagnostics   5  
Conformations   1