return to home page

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

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

Other names
1-Oxa-2-azacyclopentadiene; Isooxazole; Isoxazole;
INChI
InChI=1/C3H3NO/c1-2-4-5-3-1/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   224  
Energy 298.15K   190  
Atomization Enthalpy 298.15K x184x
Atomization Enthalpy 0K x191x
Entropy (298.15K) entropy x174x
Entropy at any temperature   174  
Integrated Heat Capacity integrated heat capacity x174x
Heat Capacity (Cp) Heat capacity  174 
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 x174x
Products of moments of inertia moments of inertia x191x
Rotational Constants rotational constants x196x
Point Group  196 
Vibrations Vibrational Frequencies vibrations x194x
Vibrational Intensities  193 
Zero-point energies  194 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   161  
Dipole dipole x165x
Quadrupole quadrupole  158 
Polarizability polarizability  140 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1