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

All data (experiment and calculated) in the CCCBDB for C3H3N3 (1,3,5-Triazine)

Other names
1,3,5-Triazine; Cyanidine; s-Triazine; s-Triazine-(1,3,5); sym-Triazine; Vedita 250;
INChI
InChI=1/C3H3N3/c1-4-2-6-3-5-1/h1-3H

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   171  
Energy 298.15K   147  
Atomization Enthalpy 298.15K x141x
Atomization Enthalpy 0K  141 
Entropy (298.15K) entropy  131 
Entropy at any temperature   131  
Integrated Heat Capacity integrated heat capacity  131 
Heat Capacity (Cp) Heat capacity  131 
Nuclear Repulsion Energy   150  
HOMO-LUMO Energies HOMO energies   144  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  130  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia x144x
Rotational Constants rotational constants x148x
Point Group  148 
Vibrations Vibrational Frequencies vibrations x144x
Vibrational Intensities  144 
Zero-point energies x144x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   121  
Dipole dipole x123x
Quadrupole quadrupole  116 
Polarizability polarizability  104 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   3  
Conformations   1