return to home page

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

All data (experiment and calculated) in the CCCBDB for C5H10 (Cyclopropane, 1,1-dimethyl-)

Other names
1,1-Dimethylcyclopropane; Cyclopropane, 1,1-dimethyl-; Gem-Dimethylcyclopropane;

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   227  
Energy 298.15K   193  
Atomization Enthalpy 298.15K x185x
Atomization Enthalpy 0K x187x
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   216  
HOMO-LUMO Energies HOMO energies   133  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  189  
Internal Coordinates bond lengths bond angles x189x
Products of moments of inertia moments of inertia x202x
Rotational Constants rotational constants x208x
Point Group  211 
Vibrations Vibrational Frequencies vibrations x207x
Vibrational Intensities  206 
Zero-point energies  207 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   158  
Dipole dipole x163x
Quadrupole quadrupole  158 
Polarizability polarizability  140 
Other results Spin   0  
Number of basis functions   8  
Diagnostics   4  
Conformations   1