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

All data (experiment and calculated) in the CCCBDB for C4H5NS (4-Methylthiazole)

Other names
4-Methylthiazole; Thiazole, 4-methyl-;
INChI
InChI=1/C4H5NS/c1-4-2-6-3-5-4/h2-3H,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      
Energy 0K   166  
Energy 298.15K   155  
Atomization Enthalpy 298.15K x152x
Atomization Enthalpy 0K  152 
Entropy (298.15K) entropy  153 
Entropy at any temperature   153  
Integrated Heat Capacity integrated heat capacity  153 
Heat Capacity (Cp) Heat capacity  153 
Nuclear Repulsion Energy   159  
HOMO-LUMO Energies HOMO energies   152  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  143  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  153 
Rotational Constants rotational constants  157 
Point Group  157 
Vibrations Vibrational Frequencies vibrations  156 
Vibrational Intensities  155 
Zero-point energies  156 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   137  
Dipole dipole  139 
Quadrupole quadrupole  137 
Polarizability polarizability  123 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   1