return to home page

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

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

Other names
1,2-Epoxypropane; 1,2-Propylene oxide; 2-Methyl oxirane; 2,3-Epoxypropane; 2-Methyloxiran; 3-Methyl-1,2-epoxypropane; AD 6; Epoxypropane; Ethylene oxide, methyl-; Methylethylene oxide; Methyloxirane; NCI-C50099; Oxirane, methyl-; Oxyde de propylene; Propane, 1,2-epoxy-; Propane, epoxy-; Propene oxide; Propylene epoxide; Propylene oxide; UN 1280; 2-methyloxirane;
INChI
InChI=1/C3H6O/c1-3-2-4-3/h3H,2H2,1H3

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 x    
Energy 0K   242  
Energy 298.15K   217  
Atomization Enthalpy 298.15K x211x
Atomization Enthalpy 0K x211x
Entropy (298.15K) entropy x182x
Entropy at any temperature   182  
Integrated Heat Capacity integrated heat capacity x182x
Heat Capacity (Cp) Heat capacity x182x
Nuclear Repulsion Energy   205  
HOMO-LUMO Energies HOMO energies   200  
Barriers to Internal Rotation internal rotation x14x
Geometries Cartesians  176  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia x191x
Rotational Constants rotational constants x196x
Point Group  196 
Vibrations Vibrational Frequencies vibrations  192 
Vibrational Intensities  191 
Zero-point energies  192 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   162  
Dipole dipole x164x
Quadrupole quadrupole  156 
Polarizability polarizability  139 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1