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 SCl2 (Sulfur dichloride)

Other names
Sulfur chloride; Chlorine sulfide; Dichlorosulfane; Monosulfur dichloride; Sulfur(II) chloride; Chloride of sulfur; Chlorine sulfide; UN 1828; hypochlorous thioanhydride;

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      
Energy 0K   461  
Energy 298.15K   23  
Atomization Enthalpy 298.15K x12x
Atomization Enthalpy 0K  12 
Entropy (298.15K) entropy x1x
Entropy at any temperature   1  
Integrated Heat Capacity integrated heat capacity  1 
Heat Capacity (Cp) Heat capacity  1 
Nuclear Repulsion Energy   444  
HOMO-LUMO Energies HOMO energies   393  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x439  
Internal Coordinates bond lengths bond angles x439x
Products of moments of inertia moments of inertia x432x
Rotational Constants rotational constants x440x
Point Group  447 
Vibrations Vibrational Frequencies vibrations x1314x
Vibrational Intensities  625 
Zero-point energies x438x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   245  
Dipole dipole x293x
Quadrupole quadrupole  291 
Polarizability polarizability  252 
Other results Spin   0  
Number of basis functions   34  
Conformations   1  
2015 06 10 17:36