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

All data (experiment and calculated) in the CCCBDB for C3H4N2 (1H-Pyrazole)

Other names
1,2-Diazole; 1H-Pyrazole; Pyrazole;
INChI
InChI=1/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)

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   213  
Energy 298.15K   188  
Atomization Enthalpy 298.15K x182x
Atomization Enthalpy 0K  187 
Entropy (298.15K) entropy  172 
Entropy at any temperature   172  
Integrated Heat Capacity integrated heat capacity  172 
Heat Capacity (Cp) Heat capacity  172 
Nuclear Repulsion Energy   114  
HOMO-LUMO Energies HOMO energies   187  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x167  
Internal Coordinates bond lengths bond angles x167x
Products of moments of inertia moments of inertia  184 
Rotational Constants rotational constants  189 
Point Group  190 
Vibrations Vibrational Frequencies vibrations x190x
Vibrational Intensities  189 
Zero-point energies x190x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   157  
Dipole dipole  160 
Quadrupole quadrupole  153 
Polarizability polarizability  137 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1