return to home page

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

All data (experiment and calculated) in the CCCBDB for P2 (Phosphorus diatomic)

Other names
Phosphorus; Phosphorus dimer; Phosphorus dimer; phosphorus(III) phosphide;
INChI
InChI=1/P2/c1-2

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   791  
Energy 298.15K   274  
Atomization Enthalpy 298.15K x254x
Atomization Enthalpy 0K x258x
Entropy (298.15K) entropy x249x
Entropy at any temperature   249  
Integrated Heat Capacity integrated heat capacity x249x
Heat Capacity (Cp) Heat capacity x249x
Nuclear Repulsion Energy   755  
HOMO-LUMO Energies HOMO energies   665  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x701  
Internal Coordinates bond lengths bond angles x701x
Products of moments of inertia moments of inertia x699x
Rotational Constants rotational constants x711x
Point Group  739 
Vibrations Vibrational Frequencies vibrations x711x
Vibrational Intensities  681 
Zero-point energies x711x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   435  
Dipole dipole x506x
Quadrupole quadrupole  456 
Polarizability polarizability  397 
Other results Spin   10  
Number of basis functions   40  
Diagnostics   6  
Conformations   1