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

All data (experiment and calculated) in the CCCBDB for C8H7N (Indole)

Other names
1H-Indole; Ketole; 1-Azaindene; 1-Benzazole; 2,3-Benzopyrrole; Benzopyrrole; Indol; 1-H-indol;
INChI
InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   169  
Energy 298.15K   10  
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   170  
HOMO-LUMO Energies HOMO energies   170  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  170  
Internal Coordinates bond lengths bond angles  170 
Products of moments of inertia moments of inertia  162 
Rotational Constants rotational constants  170 
Point Group  171 
Vibrations Vibrational Frequencies vibrations  169 
Vibrational Intensities  169 
Zero-point energies  169 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   115  
Dipole dipole  114 
Quadrupole quadrupole  112 
Polarizability polarizability  116 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   0  
Conformations   1