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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   174  
Energy 298.15K   163  
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   168  
HOMO-LUMO Energies HOMO energies   160  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  144  
Internal Coordinates bond lengths bond angles x144x
Products of moments of inertia moments of inertia  160 
Rotational Constants rotational constants  164 
Point Group  166 
Vibrations Vibrational Frequencies vibrations  163 
Vibrational Intensities  162 
Zero-point energies  163 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   147  
Dipole dipole  145 
Quadrupole quadrupole  141 
Polarizability polarizability  128 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   3  
Conformations   1