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 SO2Cl2 (Sulfuryl chloride)

Other names
Chlorosulfuric acid; Sulfonyl chloride; Sulfuric chloride; Sulfuric oxychloride; Sulfuryl chloride; Sulphuryl-chloride-; UN 1834; sulfuryl dichloride;

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   224  
Energy 298.15K   175  
Atomization Enthalpy 298.15K x169x
Atomization Enthalpy 0K x177x
Entropy (298.15K) entropy x171x
Entropy at any temperature   171  
Integrated Heat Capacity integrated heat capacity x171x
Heat Capacity (Cp) Heat capacity x171x
Nuclear Repulsion Energy   202  
HOMO-LUMO Energies HOMO energies   195  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x185  
Internal Coordinates bond lengths bond angles x185x
Products of moments of inertia moments of inertia x194x
Rotational Constants rotational constants x198x
Point Group  200 
Vibrations Vibrational Frequencies vibrations x1764x
Vibrational Intensities  205 
Zero-point energies x196x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   157  
Dipole dipole x166x
Quadrupole quadrupole  158 
Polarizability polarizability  145 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36