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

All data (experiment and calculated) in the CCCBDB for C6H7N (2-Methylpyridine)

Other names
2-Picoline; a-Methylpyridine; Pyridine, 2-methyl-; o-Picoline; Picoline; o-Methylpyridine; 2-methylpyridine;
INChI
InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3

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   18  
Energy 298.15K   3  
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   18  
HOMO-LUMO Energies HOMO energies   18  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  18  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  15 
Rotational Constants rotational constants  18 
Point Group  19 
Vibrations Vibrational Frequencies vibrations  18 
Vibrational Intensities  18 
Zero-point energies  18 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   12  
Dipole dipole  11 
Quadrupole quadrupole  9 
Polarizability polarizability  13 
Other results Spin   0  
Number of basis functions   3  
Diagnostics   0  
Conformations   1