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

All data (experiment and calculated) in the CCCBDB for C5H10O (Pentanal)

Other names
Valeraldehyde; n-Pentanal; n-Valeraldehyde; Valeral; Valerianic aldehyde; Valeric acid aldehyde; Valeric aldehyde; Valeryl aldehyde; Amyl aldehyde; Butyl formal; UN 2058; n-Valeric aldehyde; 1-pentanal; pentan-1-al; pentanal;
INChI
InChI=1/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   200  
Energy 298.15K   179  
Atomization Enthalpy 298.15K  163 
Atomization Enthalpy 0K  163 
Entropy (298.15K) entropy x167x
Entropy at any temperature   167  
Integrated Heat Capacity integrated heat capacity  167 
Heat Capacity (Cp) Heat capacity  167 
Nuclear Repulsion Energy   199  
HOMO-LUMO Energies HOMO energies   200  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  191  
Internal Coordinates bond lengths bond angles  191 
Products of moments of inertia moments of inertia  191 
Rotational Constants rotational constants  198 
Point Group  200 
Vibrations Vibrational Frequencies vibrations  194 
Vibrational Intensities  194 
Zero-point energies  194 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   133  
Dipole dipole  132 
Quadrupole quadrupole  130 
Polarizability polarizability  134 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   0  
Conformations   1