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

All data (experiment and calculated) in the CCCBDB for CH2CO (Ketene)

Other names
Carbomethene; Ethenone; Ketene; Keto-ethylene; Methylene ketene;
INChI
InChI=1/C2H2O/c1-2-3/h1H2

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   282  
Energy 298.15K   249  
Atomization Enthalpy 298.15K x242x
Atomization Enthalpy 0K x243x
Entropy (298.15K) entropy x208x
Entropy at any temperature   208  
Integrated Heat Capacity integrated heat capacity x208x
Heat Capacity (Cp) Heat capacity x208x
Nuclear Repulsion Energy   236  
HOMO-LUMO Energies HOMO energies   231  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x195  
Internal Coordinates bond lengths bond angles x195x
Products of moments of inertia moments of inertia x211x
Rotational Constants rotational constants x216x
Point Group  217 
Vibrations Vibrational Frequencies vibrations x213x
Vibrational Intensities  207 
Zero-point energies x213x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   179  
Dipole dipole x173x
Quadrupole quadrupole x166x
Polarizability polarizability  148 
Other results Spin   9  
Number of basis functions   7  
Diagnostics   5  
Conformations   1