National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   231  
Energy 298.15K   184  
Atomization Enthalpy 298.15K x178x
Atomization Enthalpy 0K x183x
Entropy (298.15K) entropy x167x
Entropy at any temperature   167  
Integrated Heat Capacity integrated heat capacity x167x
Heat Capacity (Cp) Heat capacity  167 
Nuclear Repulsion Energy   206  
HOMO-LUMO Energies HOMO energies   201  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x179  
Internal Coordinates bond lengths bond angles x179x
Products of moments of inertia moments of inertia x197x
Rotational Constants rotational constants x201x
Point Group  201 
Vibrations Vibrational Frequencies vibrations x3600x
Vibrational Intensities  210 
Zero-point energies  200 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   163  
Dipole dipole x173x
Quadrupole quadrupole  165 
Polarizability polarizability  148 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36