return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for SiP+ (Silicon monophosphide cation)

1907021335
INChI
InChI=1S/PSi/c1-2/q+1

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   581  
Energy 298.15K   547  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   565  
HOMO-LUMO Energies HOMO energies   560  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  572  
Internal Coordinates bond lengths bond angles  572 
Products of moments of inertia moments of inertia  544 
Rotational Constants rotational constants  556 
Point Group  573 
Vibrations Vibrational Frequencies vibrations  556 
Vibrational Intensities  528 
Zero-point energies  556 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   10  
Electronic States Electronic states x 274  
Electrostatics Atom charges   326  
Dipole dipole  360 
Quadrupole quadrupole  351 
Polarizability polarizability  329 
Other results Spin   266  
Number of basis functions   56  
Conformations   1