return to home page

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

All data (experiment and calculated) in the CCCBDB for C7H8 (Norbornadiene)

Other names
2,5-Norbornadiene; Bicyclo[2.2.1]hepta-2,5-diene; Bicyclo[2.2.1]heptadiene; 3,6-Methano-1,4-cyclohexadiene; Dicycloheptadiene; Bicyclo[2.2.1]-2,5-heptadiene; Bicyclo[2,2,1]-2,5-heptadiene;
INChI
InChI=1S/C7H8/c1-2-7-4-3-6(1)5-7/h1-4,6-7H,5H2

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   198  
Energy 298.15K   10  
Atomization Enthalpy 298.15K x0x
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 x0x
Nuclear Repulsion Energy   195  
HOMO-LUMO Energies HOMO energies   192  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  192  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  185 
Rotational Constants rotational constants  192 
Point Group  196 
Vibrations Vibrational Frequencies vibrations  192 
Vibrational Intensities  188 
Zero-point energies  192 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   123  
Dipole dipole  123 
Quadrupole quadrupole  123 
Polarizability polarizability  124 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   0  
Conformations   1