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

All data (experiment and calculated) in the CCCBDB for C7H16 (3-methylhexane)

Other names
Hexane, 3-methyl-; 2-Ethylpentane; 3-methylhexane;
INChI
InChI=1S/C7H16/c1-4-6-7(3)5-2/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   146  
Energy 298.15K   12  
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   147  
HOMO-LUMO Energies HOMO energies   147  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  147  
Internal Coordinates bond lengths bond angles  147 
Products of moments of inertia moments of inertia  138 
Rotational Constants rotational constants  147 
Point Group  148 
Vibrations Vibrational Frequencies vibrations  153 
Vibrational Intensities  153 
Zero-point energies  153 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   120  
Dipole dipole  119 
Quadrupole quadrupole  115 
Polarizability polarizability  121 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   0  
Conformations   2 x