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

All data (experiment and calculated) in the CCCBDB for C7H16 (heptane)

Other names
n-Heptane; Dipropylmethane; heptane;
INChI
InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3

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   205  
Energy 298.15K   171  
Atomization Enthalpy 298.15K x164x
Atomization Enthalpy 0K  170 
Entropy (298.15K) entropy  157 
Entropy at any temperature   157  
Integrated Heat Capacity integrated heat capacity  157 
Heat Capacity (Cp) Heat capacity  157 
Nuclear Repulsion Energy   198  
HOMO-LUMO Energies HOMO energies   199  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  188  
Internal Coordinates bond lengths bond angles x188x
Products of moments of inertia moments of inertia  194 
Rotational Constants rotational constants  198 
Point Group  200 
Vibrations Vibrational Frequencies vibrations  192 
Vibrational Intensities  191 
Zero-point energies  192 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   189  
Dipole dipole  141 
Quadrupole quadrupole  135 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1