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

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

All data (experiment and calculated) in the CCCBDB for SiH2Cl2 (dichlorosilane)


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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   513  
Energy 298.15K   28  
Atomization Enthalpy 298.15K x16x
Atomization Enthalpy 0K x16x
Entropy (298.15K) entropy x7x
Entropy at any temperature   7  
Integrated Heat Capacity integrated heat capacity x7x
Heat Capacity (Cp) Heat capacity x7x
Nuclear Repulsion Energy   495  
HOMO-LUMO Energies HOMO energies   445  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x486  
Internal Coordinates bond lengths bond angles x486x
Products of moments of inertia moments of inertia x478x
Rotational Constants rotational constants x487x
Point Group  496 
Vibrations Vibrational Frequencies vibrations x4356x
Vibrational Intensities  647 
Zero-point energies x484x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   286  
Dipole dipole x379x
Quadrupole quadrupole  331 
Polarizability polarizability  327 
Other results Spin   0  
Number of basis functions   35  
Conformations   1  
2015 06 10 17:36