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

All data (experiment and calculated) in the CCCBDB for SO3 (Sulfur trioxide)

Other names
Sulfan; Sulfur oxide (SO3); Sulfur trioxide; Sulfur trioxide, stabilized; Sulfuric anhydride; Sulfuric oxide; UN 1829;
INChI
InChI=1/O3S/c1-4(2)3

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   244  
Energy 298.15K   212  
Atomization Enthalpy 298.15K x205x
Atomization Enthalpy 0K x210x
Entropy (298.15K) entropy x193x
Entropy at any temperature   193  
Integrated Heat Capacity integrated heat capacity x193x
Heat Capacity (Cp) Heat capacity x193x
Nuclear Repulsion Energy   209  
HOMO-LUMO Energies HOMO energies   200  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x190  
Internal Coordinates bond lengths bond angles x190x
Products of moments of inertia moments of inertia x197x
Rotational Constants rotational constants x202x
Point Group  202 
Vibrations Vibrational Frequencies vibrations x198x
Vibrational Intensities  193 
Zero-point energies x198x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   156  
Dipole dipole x157x
Quadrupole quadrupole  150 
Polarizability polarizability  137 
Other results Spin   10  
Number of basis functions   9  
Diagnostics   5  
Conformations   1