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

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

Other names
1,3-Diaza-2,4-cyclopentadiene; 1,3-Diazole; 1H-Imidazole; Formamidine, N,N'-vinylene-; Glyoxalin; Glyoxaline; IMD; Imidazol; Imidazole; Iminazole; Imutex; Methanimidamide, N,N'-1,2-ethenediyl-; Miazole; Pyrro(b)monazole; USAF ek-4733;
INChI
InChI=1/C3H4N2/c1-2-5-3-4-1/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   195  
Energy 298.15K   186  
Atomization Enthalpy 298.15K x181x
Atomization Enthalpy 0K  187 
Entropy (298.15K) entropy  171 
Entropy at any temperature   171  
Integrated Heat Capacity integrated heat capacity  171 
Heat Capacity (Cp) Heat capacity  171 
Nuclear Repulsion Energy   94  
HOMO-LUMO Energies HOMO energies   165  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x149  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  167 
Rotational Constants rotational constants  171 
Point Group  172 
Vibrations Vibrational Frequencies vibrations x173x
Vibrational Intensities  172 
Zero-point energies x173x
Vibrational scaling factors x
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   144  
Dipole dipole  147 
Quadrupole quadrupole  143 
Polarizability polarizability  125 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1