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

All data (experiment and calculated) in the CCCBDB for C3H6 (Cyclopropane)

Other names
Cyclopropane; UN 1027; Trimethylene; Trimethylene (cyclic);

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   759  
Energy 298.15K   247  
Atomization Enthalpy 298.15K x240x
Atomization Enthalpy 0K x241x
Entropy (298.15K) entropy x206x
Entropy at any temperature   206  
Integrated Heat Capacity integrated heat capacity x206x
Heat Capacity (Cp) Heat capacity x206x
Nuclear Repulsion Energy   715  
HOMO-LUMO Energies HOMO energies   711  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x672  
Internal Coordinates bond lengths bond angles x672x
Products of moments of inertia moments of inertia x686x
Rotational Constants rotational constants x691x
Point Group  697 
Vibrations Vibrational Frequencies vibrations x690x
Vibrational Intensities  553 
Zero-point energies x690x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   366  
Dipole dipole x413x
Quadrupole quadrupole x370x
Polarizability polarizability x335x
Other results Spin   0  
Number of basis functions   8  
Diagnostics   5  
Conformations   1