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

All data (experiment and calculated) in the CCCBDB for P4 (Phosphorus tetramer)

Other names
Phosphorus; Phosphorus tetramer; tricyclo[1.1.0.02,4]tetraphosphine;
INChI
InChI=1S/P4/c1-2-3(1)4(1)2/t1-,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   249  
Energy 298.15K   210  
Atomization Enthalpy 298.15K x203x
Atomization Enthalpy 0K x217x
Entropy (298.15K) entropy x196x
Entropy at any temperature   196  
Integrated Heat Capacity integrated heat capacity x196x
Heat Capacity (Cp) Heat capacity x196x
Nuclear Repulsion Energy   217  
HOMO-LUMO Energies HOMO energies   208  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x199  
Internal Coordinates bond lengths bond angles x199x
Products of moments of inertia moments of inertia x204x
Rotational Constants rotational constants x209x
Point Group  210 
Vibrations Vibrational Frequencies vibrations x207x
Vibrational Intensities  192 
Zero-point energies x207x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole x153x
Quadrupole quadrupole  146 
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   5  
Conformations   1