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

All data (experiment and calculated) in the CCCBDB for C7H16 (2-methylhexane)

Other names
Isoheptane;
INChI
InChI=1/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3

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   191  
Energy 298.15K   179  
Atomization Enthalpy 298.15K x162x
Atomization Enthalpy 0K  161 
Entropy (298.15K) entropy x168x
Entropy at any temperature   168  
Integrated Heat Capacity integrated heat capacity  168 
Heat Capacity (Cp) Heat capacity x168x
Nuclear Repulsion Energy   194  
HOMO-LUMO Energies HOMO energies   195  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  186  
Internal Coordinates bond lengths bond angles  186 
Products of moments of inertia moments of inertia  186 
Rotational Constants rotational constants  194 
Point Group  195 
Vibrations Vibrational Frequencies vibrations  192 
Vibrational Intensities  192 
Zero-point energies  192 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   122  
Dipole dipole  122 
Quadrupole quadrupole  118 
Polarizability polarizability  122 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   3  
Conformations   1