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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   220  
Energy 298.15K   190  
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   199  
HOMO-LUMO Energies HOMO energies   71  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  170  
Internal Coordinates bond lengths bond angles x170x
Products of moments of inertia moments of inertia  184 
Rotational Constants rotational constants  189 
Point Group  194 
Vibrations Vibrational Frequencies vibrations  191 
Vibrational Intensities  190 
Zero-point energies  191 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   161  
Dipole dipole  163 
Quadrupole quadrupole  158 
Polarizability polarizability  141 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1