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

All data (experiment and calculated) in the CCCBDB for C6H5CHO (benzaldehyde)

Other names
Ethereal oil of bitter almonds; Benzene carbaldehyde; Benzenecarbonal; Benzene methylal; Phenylmethanal; benzaldehyde; Almond Oil; Benzoic aldehyde; Benzoyl hydride;
INChI
InChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H

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      
Energy 0K   195  
Energy 298.15K   167  
Atomization Enthalpy 298.15K x160x
Atomization Enthalpy 0K  163 
Entropy (298.15K) entropy  156 
Entropy at any temperature   156  
Integrated Heat Capacity integrated heat capacity  156 
Heat Capacity (Cp) Heat capacity x156x
Nuclear Repulsion Energy   190  
HOMO-LUMO Energies HOMO energies   180  
Barriers to Internal Rotation internal rotation x0x
Geometries Cartesians  169  
Internal Coordinates bond lengths bond angles  168 
Products of moments of inertia moments of inertia x185x
Rotational Constants rotational constants x190x
Point Group  191 
Vibrations Vibrational Frequencies vibrations x185x
Vibrational Intensities  185 
Zero-point energies x185x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   145  
Dipole dipole x147x
Quadrupole quadrupole  144 
Polarizability polarizability  90 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   3  
Conformations   1