return to home page

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

All data (experiment and calculated) in the CCCBDB for C5H10O (2-Pentanone)

Other names
2-Pentanone; Ethyl acetone; Methyl n-propyl ketone; Methyl propyl ketone; Metylopropyloketon; MPK; n-C3H7COCH3; Pentan-2-one; Propyl methyl ketone; UN 1249; pentan-2-one;
INChI
InChI=1/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3

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   136  
Energy 298.15K   112  
Atomization Enthalpy 298.15K x112x
Atomization Enthalpy 0K  113 
Entropy (298.15K) entropy  104 
Entropy at any temperature   104  
Integrated Heat Capacity integrated heat capacity  104 
Heat Capacity (Cp) Heat capacity x104x
Nuclear Repulsion Energy   131  
HOMO-LUMO Energies HOMO energies   122  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  118  
Internal Coordinates bond lengths bond angles  117 
Products of moments of inertia moments of inertia  121 
Rotational Constants rotational constants  126 
Point Group  130 
Vibrations Vibrational Frequencies vibrations  123 
Vibrational Intensities  122 
Zero-point energies  123 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   112  
Dipole dipole  112 
Quadrupole quadrupole  107 
Polarizability polarizability  97 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   1  
Conformations   2 x