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All data (experiment and calculated) in the CCCBDB for C3H6O (Oxetane)

1907021335
Other names
1,3-Epoxypropane; 1,3-Propylene oxide; 1,3-Trimethylene oxide; α,γ-Propane oxide; Cyclooxabutane; Oxacyclobutane; Oxetan; Oxetane; Propane, 1,3-epoxy-; Trimethylenoxid; Trimethylene oxide; alpha,gamma-Propane oxide;
INChI
InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2

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   869  
Energy 298.15K   627  
Atomization Enthalpy 298.15K x0x
Atomization Enthalpy 0K x0x
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity x0x
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   868  
HOMO-LUMO Energies HOMO energies   766  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  840  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia x823x
Rotational Constants rotational constants x839x
Point Group  873 
Vibrations Vibrational Frequencies vibrations fun. 826x
Vibrational Intensities  769 
Zero-point energies x826x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Raman frequencies and intensities   10  
Electronic States Electronic states x 0  
Electrostatics Atom charges   503  
Dipole dipole x686x
Quadrupole quadrupole x578x
Polarizability polarizability  591 
Other results Spin   0  
Number of basis functions   58  
Conformations   2 x