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

All data (experiment and calculated) in the CCCBDB for CH3COCH2CH3 (2-Butanone)

Other names
2-Butanone; 3-Butanone; Acetone, methyl-; Aethylmethylketon; Butan-2-one; Butanone; Butanone 2; Ethyl methyl cetone; Ethyl methyl ketone; Ethylmethylketon; Ketone, ethyl methyl; Ketone, methyl ethyl; Meetco; MEK; Methyl acetone; Methyl ethyl ketone; Metiletilchetone; Metyloetyloketon; Rcra waste number U159; UN 1232; UN 1193;
INChI
InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3

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 x    
Energy 0K   222  
Energy 298.15K   25  
Atomization Enthalpy 298.15K x21x
Atomization Enthalpy 0K x178x
Entropy (298.15K) entropy x13x
Entropy at any temperature   13  
Integrated Heat Capacity integrated heat capacity x13x
Heat Capacity (Cp) Heat capacity x13x
Nuclear Repulsion Energy   219  
HOMO-LUMO Energies HOMO energies   214  
Barriers to Internal Rotation internal rotation x12x
Geometries Cartesians  202  
Internal Coordinates bond lengths bond angles x201x
Products of moments of inertia moments of inertia x205x
Rotational Constants rotational constants x213x
Point Group  220 
Vibrations Vibrational Frequencies vibrations x211x
Vibrational Intensities  211 
Zero-point energies x211x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   143  
Dipole dipole x149x
Quadrupole quadrupole  147 
Polarizability polarizability  145 
Other results Spin   0  
Number of basis functions   7  
Diagnostics   4  
Conformations   2 x