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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   188  
Energy 298.15K   156  
Atomization Enthalpy 298.15K x151x
Atomization Enthalpy 0K  156 
Entropy (298.15K) entropy  147 
Entropy at any temperature   147  
Integrated Heat Capacity integrated heat capacity  147 
Heat Capacity (Cp) Heat capacity  147 
Nuclear Repulsion Energy   182  
HOMO-LUMO Energies HOMO energies   176  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  159  
Internal Coordinates bond lengths bond angles x159x
Products of moments of inertia moments of inertia  171 
Rotational Constants rotational constants  176 
Point Group  179 
Vibrations Vibrational Frequencies vibrations  173 
Vibrational Intensities  172 
Zero-point energies  173 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   151  
Dipole dipole  154 
Quadrupole quadrupole  149 
Polarizability polarizability  134 
Other results Spin   0  
Number of basis functions   7  
Diagnostics   3  
Conformations   2 x