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

All data (experiment and calculated) in the CCCBDB for CH2 (Methylene)

Other names

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   1540  
Energy 298.15K   320  
Atomization Enthalpy 298.15K x296x
Atomization Enthalpy 0K x499x
Entropy (298.15K) entropy x246x
Entropy at any temperature   246  
Integrated Heat Capacity integrated heat capacity x246x
Heat Capacity (Cp) Heat capacity x246x
Nuclear Repulsion Energy   1445  
HOMO-LUMO Energies HOMO energies   1101  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x1368  
Internal Coordinates bond lengths bond angles x1368x
Products of moments of inertia moments of inertia x1377x
Rotational Constants rotational constants x1407x
Point Group  1430 
Vibrations Vibrational Frequencies vibrations x1448x
Vibrational Intensities  1221 
Zero-point energies  1448 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 718  
Electrostatics Atom charges   815  
Dipole dipole  940 
Quadrupole quadrupole  869 
Polarizability polarizability  779 
Other results Spin   674  
Number of basis functions   69  
Diagnostics   7  
Conformations   2 x