return to home page

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

All data (experiment and calculated) in the CCCBDB for C10H8 (Azulene)

Other names
Bicyclo[5.3.0]decapentaene; Cyclopentacycloheptene; Bicyclo(5.3.0)-1,3,5,7,9-decapentaene; azulene;
INChI
InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H

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   11  
Energy 298.15K   1  
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 x0x
Nuclear Repulsion Energy   12  
HOMO-LUMO Energies HOMO energies   12  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  12  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  10 
Rotational Constants rotational constants  12 
Point Group  13 
Vibrations Vibrational Frequencies vibrations  12 
Vibrational Intensities  12 
Zero-point energies  12 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   9  
Dipole dipole  9 
Quadrupole quadrupole  8 
Polarizability polarizability  9 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   0  
Conformations   2 x