return to home page

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

All data (experiment and calculated) in the CCCBDB for C6H12O2 (Methyl pivalate)

Other names
Propanoic acid, 2,2-dimethyl-, methyl ester; Methyl trimethylacetate; 2,2-Dimethylpropanoic acid methyl ester; tert-C4H9COOCH3; Methyl pivalate;
INChI
InChI=1S/C6H12O2/c1-6(2,3)5(7)8-4/h1-4H3

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   189  
Energy 298.15K   8  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   187  
HOMO-LUMO Energies HOMO energies   187  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  174  
Internal Coordinates bond lengths bond angles  174 
Products of moments of inertia moments of inertia  162 
Rotational Constants rotational constants  168 
Point Group  188 
Vibrations Vibrational Frequencies vibrations  168 
Vibrational Intensities  168 
Zero-point energies  168 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   129  
Dipole dipole  129 
Quadrupole quadrupole  129 
Polarizability polarizability  110 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   0  
Conformations   1