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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   226  
Energy 298.15K   216  
Atomization Enthalpy 298.15K x211x
Atomization Enthalpy 0K x211x
Entropy (298.15K) entropy x183x
Entropy at any temperature   183  
Integrated Heat Capacity integrated heat capacity x182x
Heat Capacity (Cp) Heat capacity x182x
Nuclear Repulsion Energy   189  
HOMO-LUMO Energies HOMO energies   183  
Barriers to Internal Rotation internal rotation x14x
Geometries Cartesians  161  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia x176x
Rotational Constants rotational constants x180x
Point Group  180 
Vibrations Vibrational Frequencies vibrations  178 
Vibrational Intensities  177 
Zero-point energies  178 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   154  
Dipole dipole x153x
Quadrupole quadrupole  147 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   5  
Conformations   1