return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > All data for one species

All data (experiment and calculated) in the CCCBDB for C4H6 (Methylenecyclopropane)

1907021335
INChI
InChI=1S/C4H6/c1-4-2-3-4/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   305  
Energy 298.15K   292  
Atomization Enthalpy 298.15K x207x
Atomization Enthalpy 0K x207x
Entropy (298.15K) entropy x177x
Entropy at any temperature   177  
Integrated Heat Capacity integrated heat capacity x177x
Heat Capacity (Cp) Heat capacity x177x
Nuclear Repulsion Energy   255  
HOMO-LUMO Energies HOMO energies   254  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x227  
Internal Coordinates bond lengths bond angles x226x
Products of moments of inertia moments of inertia x245x
Rotational Constants rotational constants x250x
Point Group  252 
Vibrations Vibrational Frequencies vibrations fun. 243x
Vibrational Intensities  262 
Zero-point energies x243x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   198  
Dipole dipole x221x
Quadrupole quadrupole x204x
Polarizability polarizability  185 
Other results Spin   0  
Number of basis functions   6  
Conformations   1