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

All data (experiment and calculated) in the CCCBDB for C3H3NO (Oxazole)

Other names
1,3-Oxazole; Oxazole;
INChI
InChI=1/C3H3NO/c1-2-5-3-4-1/h1-3H

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   228  
Energy 298.15K   194  
Atomization Enthalpy 298.15K x188x
Atomization Enthalpy 0K x195x
Entropy (298.15K) entropy x177x
Entropy at any temperature   177  
Integrated Heat Capacity integrated heat capacity x177x
Heat Capacity (Cp) Heat capacity  177 
Nuclear Repulsion Energy   202  
HOMO-LUMO Energies HOMO energies   196  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x174  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  191 
Rotational Constants rotational constants  196 
Point Group  196 
Vibrations Vibrational Frequencies vibrations x194x
Vibrational Intensities  193 
Zero-point energies x194x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   161  
Dipole dipole x165x
Quadrupole quadrupole  158 
Polarizability polarizability  141 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1