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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   179  
Energy 298.15K   177  
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   182  
HOMO-LUMO Energies HOMO energies   182  
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  176 
Rotational Constants rotational constants  182 
Point Group  183 
Vibrations Vibrational Frequencies vibrations  182 
Vibrational Intensities  182 
Zero-point energies  182 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   115  
Dipole dipole  115 
Quadrupole quadrupole  114 
Polarizability polarizability  115 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   3  
Conformations   1