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

All data (experiment and calculated) in the CCCBDB for C4H5NO (3-Methylisoxazole)

Other names
3-Methylisoxazole; Isoxazole, 3-methyl-;
INChI
InChI=1/C4H5NO/c1-4-2-3-6-5-4/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   189  
Energy 298.15K   164  
Atomization Enthalpy 298.15K x160x
Atomization Enthalpy 0K  160 
Entropy (298.15K) entropy  154 
Entropy at any temperature   154  
Integrated Heat Capacity integrated heat capacity  154 
Heat Capacity (Cp) Heat capacity  154 
Nuclear Repulsion Energy   183  
HOMO-LUMO Energies HOMO energies   176  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  158  
Internal Coordinates bond lengths bond angles x158x
Products of moments of inertia moments of inertia  174 
Rotational Constants rotational constants  179 
Point Group  181 
Vibrations Vibrational Frequencies vibrations  176 
Vibrational Intensities  175 
Zero-point energies  176 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole  154 
Quadrupole quadrupole  148 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1