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

All data (experiment and calculated) in the CCCBDB for C5H7N (1H-Pyrrole, 1-methyl-)

Other names
1-Methyl-1H-pyrrole; 1-Methylpyrrole; 1H-Pyrrole, 1-methyl-; N-Methylpyrrol; N-Methylpyrrole; Pyrrole, 1-methyl-;
INChI
InChI=1/C5H7N/c1-6-4-2-3-5-6/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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   188  
Energy 298.15K   161  
Atomization Enthalpy 298.15K x157x
Atomization Enthalpy 0K  159 
Entropy (298.15K) entropy  149 
Entropy at any temperature   149  
Integrated Heat Capacity integrated heat capacity  149 
Heat Capacity (Cp) Heat capacity x149x
Nuclear Repulsion Energy   180  
HOMO-LUMO Energies HOMO energies   173  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  154  
Internal Coordinates bond lengths bond angles  154 
Products of moments of inertia moments of inertia  172 
Rotational Constants rotational constants  176 
Point Group  177 
Vibrations Vibrational Frequencies vibrations  171 
Vibrational Intensities  171 
Zero-point energies  171 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   153  
Dipole dipole  154 
Quadrupole quadrupole  149 
Polarizability polarizability  134 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1