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 SiHCl3 (Trichlorosilane)

Other names
Silane, trichloro-; Silici-chloroforme; Siliciumchloroform; Silicochloroform; Trichloorsilaan; Trichloromonosilane; Trichlorosilane; Triclorosilano; Trichlorsilan; UN 1295;

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   263  
Energy 298.15K   196  
Atomization Enthalpy 298.15K x189x
Atomization Enthalpy 0K x192x
Entropy (298.15K) entropy x181x
Entropy at any temperature   181  
Integrated Heat Capacity integrated heat capacity x181x
Heat Capacity (Cp) Heat capacity x181x
Nuclear Repulsion Energy   229  
HOMO-LUMO Energies HOMO energies   222  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x212  
Internal Coordinates bond lengths bond angles x212x
Products of moments of inertia moments of inertia x219x
Rotational Constants rotational constants x223x
Point Group  223 
Vibrations Vibrational Frequencies vibrations x1980x
Vibrational Intensities  233 
Zero-point energies x220x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   166  
Dipole dipole x192x
Quadrupole quadrupole  174 
Polarizability polarizability  155 
Other results Spin   0  
Number of basis functions   4  
Conformations   1  
2015 06 10 17:36