National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to

return to home page

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

All data (experiment and calculated) in the CCCBDB for SiP+ (Silicon monophosphide cation)


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      
Enthalpy 0K enthalpy of formation      
Energy 0K   540  
Energy 298.15K   20  
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   533  
HOMO-LUMO Energies HOMO energies   523  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  534  
Internal Coordinates bond lengths bond angles  534 
Products of moments of inertia moments of inertia  503 
Rotational Constants rotational constants  519 
Point Group  536 
Vibrations Vibrational Frequencies vibrations  521 
Vibrational Intensities  486 
Zero-point energies  521 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 254  
Electrostatics Atom charges   284  
Dipole dipole  319 
Quadrupole quadrupole  314 
Polarizability polarizability  301 
Other results Spin   249  
Number of basis functions   44  
Conformations   1  
2015 06 10 17:36