return to home page

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

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

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=1/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   245  
Energy 298.15K   217  
Atomization Enthalpy 298.15K x210x
Atomization Enthalpy 0K x210x
Entropy (298.15K) entropy x179x
Entropy at any temperature   179  
Integrated Heat Capacity integrated heat capacity x179x
Heat Capacity (Cp) Heat capacity x179x
Nuclear Repulsion Energy   204  
HOMO-LUMO Energies HOMO energies   193  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  172  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia x187x
Rotational Constants rotational constants x192x
Point Group  192 
Vibrations Vibrational Frequencies vibrations x190x
Vibrational Intensities  189 
Zero-point energies x190x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   163  
Dipole dipole x160x
Quadrupole quadrupole x152x
Polarizability polarizability  134 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   3 x