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

All data (experiment and calculated) in the CCCBDB for H2CO+ (formaldehyde cation)


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   243  
Energy 298.15K   25  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  13 
Entropy at any temperature   13  
Integrated Heat Capacity integrated heat capacity  13 
Heat Capacity (Cp) Heat capacity  13 
Nuclear Repulsion Energy   238  
HOMO-LUMO Energies HOMO energies   236  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  222  
Internal Coordinates bond lengths bond angles  222 
Products of moments of inertia moments of inertia x226x
Rotational Constants rotational constants x234x
Point Group  239 
Vibrations Vibrational Frequencies vibrations x234x
Vibrational Intensities  225 
Zero-point energies x234x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   126  
Dipole dipole  138 
Quadrupole quadrupole  136 
Polarizability polarizability  140 
Other results Spin   222  
Number of basis functions   55  
Diagnostics   1  
Conformations   1