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

All data (experiment and calculated) in the CCCBDB for PH3 (Phosphine)

Other names
Celphos; Delicia; Detia; Detia gas ex-B; Fosforowodor; Gas-ex-B; Hydrogen phosphide; Phosphene; Phosphine; Phosphorus hydride; Phosphorus trihydride; Phosphorwasserstoff; Rcra waste number P096; UN 2199; phosphane;
INChI
InChI=1/H3P/h1H3

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   311  
Energy 298.15K   275  
Atomization Enthalpy 298.15K x267x
Atomization Enthalpy 0K x273x
Entropy (298.15K) entropy x257x
Entropy at any temperature   257  
Integrated Heat Capacity integrated heat capacity x257x
Heat Capacity (Cp) Heat capacity x257x
Nuclear Repulsion Energy   273  
HOMO-LUMO Energies HOMO energies   264  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x246  
Internal Coordinates bond lengths bond angles x246x
Products of moments of inertia moments of inertia x251x
Rotational Constants rotational constants x256x
Point Group  257 
Vibrations Vibrational Frequencies vibrations x254x
Vibrational Intensities  223 
Zero-point energies x254x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   175  
Dipole dipole x170x
Quadrupole quadrupole x162x
Polarizability polarizability  154 
Other results Spin   10  
Number of basis functions   7  
Diagnostics   6  
Conformations   1