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

All data (experiment and calculated) in the CCCBDB for HOCH (hydroxycarbene)


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      
Enthalpy 0K enthalpy of formation      
Energy 0K   684  
Energy 298.15K   18  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   686  
HOMO-LUMO Energies HOMO energies   686  
Barriers to Internal Rotation internal rotation  16 
Geometries Cartesians  685  
Internal Coordinates bond lengths bond angles  685 
Products of moments of inertia moments of inertia  671 
Rotational Constants rotational constants  685 
Point Group  688 
Vibrations Vibrational Frequencies vibrations x683x
Vibrational Intensities  610 
Zero-point energies x683x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   402  
Dipole dipole  538 
Quadrupole quadrupole  476 
Polarizability polarizability  402 
Other results Spin   0  
Number of basis functions   30  
Diagnostics   0  
Conformations   2 x