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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   213  
Energy 298.15K   187  
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   112  
HOMO-LUMO Energies HOMO energies   184  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x166  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  184 
Rotational Constants rotational constants  189 
Point Group  190 
Vibrations Vibrational Frequencies vibrations x189x
Vibrational Intensities  188 
Zero-point energies x189x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole  160 
Quadrupole quadrupole  153 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1