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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   209  
Energy 298.15K   193  
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   183  
HOMO-LUMO Energies HOMO energies   176  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x156  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  173 
Rotational Constants rotational constants  177 
Point Group  177 
Vibrations Vibrational Frequencies vibrations x177x
Vibrational Intensities  176 
Zero-point energies x177x
Vibrational scaling factors x
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   151  
Dipole dipole x152x
Quadrupole quadrupole  147 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   5  
Conformations   1