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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   197  
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   196  
HOMO-LUMO Energies HOMO energies   195  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  182  
Internal Coordinates bond lengths bond angles  182 
Products of moments of inertia moments of inertia  162 
Rotational Constants rotational constants  168 
Point Group  197 
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   132  
Dipole dipole  132 
Quadrupole quadrupole  131 
Polarizability polarizability  120 
Other results Spin   0  
Number of basis functions   30  
Diagnostics   0  
Conformations   1