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 SF2 (sulfur difluoride)


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   251  
Energy 298.15K   177  
Atomization Enthalpy 298.15K x165x
Atomization Enthalpy 0K x169x
Entropy (298.15K) entropy x157x
Entropy at any temperature   157  
Integrated Heat Capacity integrated heat capacity x157x
Heat Capacity (Cp) Heat capacity x157x
Nuclear Repulsion Energy   226  
HOMO-LUMO Energies HOMO energies   222  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x227  
Internal Coordinates bond lengths bond angles x227x
Products of moments of inertia moments of inertia x223x
Rotational Constants rotational constants x228x
Point Group  229 
Vibrations Vibrational Frequencies vibrations x675x
Vibrational Intensities  237 
Zero-point energies x225x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   175  
Dipole dipole x161x
Quadrupole quadrupole  147 
Polarizability polarizability  143 
Other results Spin   10  
Number of basis functions   68  
Conformations   1  
2015 06 10 17:36