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

All data (experiment and calculated) in the CCCBDB for CH3S (thiomethoxy)

Other names
Methylthio radical;

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      
Enthalpy 0K enthalpy of formation x    
Energy 0K   249  
Energy 298.15K   198  
Atomization Enthalpy 298.15K  194 
Atomization Enthalpy 0K x219x
Entropy (298.15K) entropy  183 
Entropy at any temperature   183  
Integrated Heat Capacity integrated heat capacity  183 
Heat Capacity (Cp) Heat capacity  183 
Nuclear Repulsion Energy   215  
HOMO-LUMO Energies HOMO energies   85  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x170  
Internal Coordinates bond lengths bond angles x170x
Products of moments of inertia moments of inertia  179 
Rotational Constants rotational constants x184x
Point Group  198 
Vibrations Vibrational Frequencies vibrations x173x
Vibrational Intensities  171 
Zero-point energies x173x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   166  
Dipole dipole  146 
Quadrupole quadrupole  147 
Polarizability polarizability  129 
Other results Spin   159  
Number of basis functions   6  
Diagnostics   6  
Conformations   1