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 S2Cl2 (Disulfur dichloride)

Other names
Sulfur chloride; Thiosulfurous dichloride; Chlorschwefel; Sulfur subchloride; Chlorosulfane; hypochlorous dithioperoxyanhydride;

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   231  
Energy 298.15K   184  
Atomization Enthalpy 298.15K x177x
Atomization Enthalpy 0K x183x
Entropy (298.15K) entropy x168x
Entropy at any temperature   168  
Integrated Heat Capacity integrated heat capacity x168x
Heat Capacity (Cp) Heat capacity x168x
Nuclear Repulsion Energy   209  
HOMO-LUMO Energies HOMO energies   204  
Barriers to Internal Rotation internal rotation x175x
Geometries Cartesians x202  
Internal Coordinates bond lengths bond angles x202x
Products of moments of inertia moments of inertia x205x
Rotational Constants rotational constants x209x
Point Group  210 
Vibrations Vibrational Frequencies vibrations x1236x
Vibrational Intensities  209 
Zero-point energies x206x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   145  
Dipole dipole  147 
Quadrupole quadrupole  142 
Polarizability polarizability  146 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36