return to home page

I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for SO2 (Sulfur dioxide)

Other names
Bisulfite; Fermenicide liquid; Fermenicide powder; Fermenticide liquid; Schwefeldioxyd; Siarki dwutlenek; Sulfur dioxide; Sulfur oxide; Sulfur oxide (SO2); Sulfurous acid anhydride; Sulfurous anhydride; Sulfurous oxide; Sulphur dioxide; UN 1079;
INChI
InChI=1/O2S/c1-3-2

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   782  
Energy 298.15K   254  
Atomization Enthalpy 298.15K x247x
Atomization Enthalpy 0K x253x
Entropy (298.15K) entropy x236x
Entropy at any temperature   236  
Integrated Heat Capacity integrated heat capacity x236x
Heat Capacity (Cp) Heat capacity x236x
Nuclear Repulsion Energy   745  
HOMO-LUMO Energies HOMO energies   719  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x716  
Internal Coordinates bond lengths bond angles x716x
Products of moments of inertia moments of inertia x719x
Rotational Constants rotational constants x724x
Point Group  730 
Vibrations Vibrational Frequencies vibrations x722x
Vibrational Intensities x577x
Zero-point energies x722x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   366  
Dipole dipole x408x
Quadrupole quadrupole x371x
Polarizability polarizability x340x
Other results Spin   10  
Number of basis functions   9  
Diagnostics   6  
Conformations   1