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

All data (experiment and calculated) in the CCCBDB for C2H3N3 (1H-1,2,4-Triazole)

Other names
1,2,4-Triazole; 1H-1,2,4-Triazole; s-Triazole; triazole;
INChI
InChI=1/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)

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   203  
Energy 298.15K   189  
Atomization Enthalpy 298.15K x184x
Atomization Enthalpy 0K  189 
Entropy (298.15K) entropy  174 
Entropy at any temperature   174  
Integrated Heat Capacity integrated heat capacity  174 
Heat Capacity (Cp) Heat capacity  174 
Nuclear Repulsion Energy   182  
HOMO-LUMO Energies HOMO energies   59  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  154  
Internal Coordinates bond lengths bond angles x154x
Products of moments of inertia moments of inertia  172 
Rotational Constants rotational constants  176 
Point Group  177 
Vibrations Vibrational Frequencies vibrations  177 
Vibrational Intensities  176 
Zero-point energies  177 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   151  
Dipole dipole  152 
Quadrupole quadrupole  149 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1