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

All data (experiment and calculated) in the CCCBDB for CH3SH (Methanethiol)

Other names
Mercaptan methylique; Mercaptomethane; Methaanthiol; Methanethiol; Methanthiol; Methvtiolo; Methyl mercaptan; Methyl sulfhydrate; Methyl thioalcohol; Methylmercaptaan; Metilmercaptano; Rcra waste number U153; Thiomethanol; UN 1064;
INChI
InChI=1/CH4S/c1-2/h2H,1H3

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   275  
Energy 298.15K   238  
Atomization Enthalpy 298.15K x232x
Atomization Enthalpy 0K x237x
Entropy (298.15K) entropy x221x
Entropy at any temperature   221  
Integrated Heat Capacity integrated heat capacity x221x
Heat Capacity (Cp) Heat capacity x221x
Nuclear Repulsion Energy   238  
HOMO-LUMO Energies HOMO energies   229  
Barriers to Internal Rotation internal rotation  14 
Geometries Cartesians x208  
Internal Coordinates bond lengths bond angles x208x
Products of moments of inertia moments of inertia x216x
Rotational Constants rotational constants x221x
Point Group  222 
Vibrations Vibrational Frequencies vibrations x218x
Vibrational Intensities  208 
Zero-point energies  218 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   172  
Dipole dipole x169x
Quadrupole quadrupole  162 
Polarizability polarizability  150 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   6  
Conformations   1