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

All data (experiment and calculated) in the CCCBDB for C5H9N (1,2,3,6-Tetrahydropyridine)

Other names
δ(sup 3)-Piperidine; δ3-Piperidine; 1,2,3,6-Tetrahydropyridine; 1,2,5,6-Tetrahydropyridine; Pyridine, 1,2,3,6-tetrahydro-; UN 2410; delta3-Piperidine; delta3-Piperidine;
INChI
InChI=1/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H2

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   184  
Energy 298.15K   158  
Atomization Enthalpy 298.15K  153 
Atomization Enthalpy 0K  155 
Entropy (298.15K) entropy  146 
Entropy at any temperature   146  
Integrated Heat Capacity integrated heat capacity  146 
Heat Capacity (Cp) Heat capacity  146 
Nuclear Repulsion Energy   177  
HOMO-LUMO Energies HOMO energies   173  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  155  
Internal Coordinates bond lengths bond angles  155 
Products of moments of inertia moments of inertia  167 
Rotational Constants rotational constants  172 
Point Group  174 
Vibrations Vibrational Frequencies vibrations  169 
Vibrational Intensities  168 
Zero-point energies  169 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   150  
Dipole dipole  153 
Quadrupole quadrupole  147 
Polarizability polarizability  133 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1