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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   173  
Energy 298.15K   160  
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   165  
HOMO-LUMO Energies HOMO energies   157  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  140  
Internal Coordinates bond lengths bond angles  140 
Products of moments of inertia moments of inertia  158 
Rotational Constants rotational constants  161 
Point Group  162 
Vibrations Vibrational Frequencies vibrations  158 
Vibrational Intensities  158 
Zero-point energies  158 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   145  
Dipole dipole  145 
Quadrupole quadrupole  142 
Polarizability polarizability  126 
Other results Spin   0  
Number of basis functions   23  
Diagnostics   3  
Conformations   1