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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   160  
Energy 298.15K   9  
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   161  
HOMO-LUMO Energies HOMO energies   161  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  161  
Internal Coordinates bond lengths bond angles  161 
Products of moments of inertia moments of inertia  154 
Rotational Constants rotational constants  161 
Point Group  162 
Vibrations Vibrational Frequencies vibrations  161 
Vibrational Intensities  161 
Zero-point energies  161 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   110  
Dipole dipole  110 
Quadrupole quadrupole  110 
Polarizability polarizability  111 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   0  
Conformations   1