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

All data (experiment and calculated) in the CCCBDB for C6H12O2 (Hexanoic acid)

Other names
Caproic acid; n-Caproic acid; n-Hexanoic acid; n-Hexoic acid; n-Hexylic acid; Butylacetic acid; Capronic acid; Hexoic acid; Pentiformic acid; Pentylformic acid; 1-Pentanecarboxylic acid; Pentane-1-carboxylic acid; 1-Hexanoic acid; Pentanecarboxylic acid; Hexanoic acid;
INChI
InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)

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   217  
Energy 298.15K   11  
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   216  
HOMO-LUMO Energies HOMO energies   215  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  202  
Internal Coordinates bond lengths bond angles  202 
Products of moments of inertia moments of inertia  179 
Rotational Constants rotational constants  188 
Point Group  217 
Vibrations Vibrational Frequencies vibrations  186 
Vibrational Intensities  186 
Zero-point energies  186 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   143  
Dipole dipole  143 
Quadrupole quadrupole  136 
Polarizability polarizability  129 
Other results Spin   0  
Number of basis functions   30  
Diagnostics   0  
Conformations   2 x