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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   196  
Energy 298.15K   187  
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   97  
HOMO-LUMO Energies HOMO energies   168  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x150  
Internal Coordinates bond lengths bond angles x150x
Products of moments of inertia moments of inertia  167 
Rotational Constants rotational constants  171 
Point Group  173 
Vibrations Vibrational Frequencies vibrations x174x
Vibrational Intensities  173 
Zero-point energies x174x
Vibrational scaling factors x
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   146  
Dipole dipole  147 
Quadrupole quadrupole  143 
Polarizability polarizability  126 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1