return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for SF2- (sulfur difluoride anion)

1907021335
INChI
InChI=1S/F2S/c1-3-2/q-1

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   734  
Energy 298.15K   501  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   746  
HOMO-LUMO Energies HOMO energies   738  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  738  
Internal Coordinates bond lengths bond angles  738 
Products of moments of inertia moments of inertia  723 
Rotational Constants rotational constants  733 
Point Group  754 
Vibrations Vibrational Frequencies vibrations  731 
Vibrational Intensities  652 
Zero-point energies  731 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   10  
Electronic States Electronic states x 0  
Electrostatics Atom charges   429  
Dipole dipole  576 
Quadrupole quadrupole  511 
Polarizability polarizability  444 
Other results Spin   752  
Number of basis functions   118  
Conformations   2 x