return to home page

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

All data (experiment and calculated) in the CCCBDB for C5H10O (2-Butanone, 3-methyl-)

Other names
2-Acetylpropane; 2-Butanone, 3-methyl-; 3-Methyl-2-butanone; 3-Methylbutan-2-one; iso-C3H7COCH3; Isopropyl methyl ketone; Ketone, isopropyl methyl; Methyl butanone-2; Methyl isopropyl ketone; Methyl propyl ketone; Methylbutanone; Mipk; UN 2397;
INChI
InChI=1/C5H10O/c1-4(2)5(3)6/h4H,1-3H3

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   173  
Energy 298.15K   155  
Atomization Enthalpy 298.15K x151x
Atomization Enthalpy 0K  156 
Entropy (298.15K) entropy  148 
Entropy at any temperature   148  
Integrated Heat Capacity integrated heat capacity  147 
Heat Capacity (Cp) Heat capacity  147 
Nuclear Repulsion Energy   167  
HOMO-LUMO Energies HOMO energies   160  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  145  
Internal Coordinates bond lengths bond angles x145x
Products of moments of inertia moments of inertia  157 
Rotational Constants rotational constants  161 
Point Group  164 
Vibrations Vibrational Frequencies vibrations  160 
Vibrational Intensities  159 
Zero-point energies  160 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   143  
Dipole dipole  145 
Quadrupole quadrupole  142 
Polarizability polarizability  126 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   2 x