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

All data (experiment and calculated) in the CCCBDB for C3Cl3N3 (1,3,5-Triazine, 2,4,6-trichloro-)

Other names
s-Triazine, 2,4,6-trichloro-; s-Triazine trichloride; s-Trichlorotriazine; Cyanuric chloride; Cyanuric trichloride; Trichloro-s-triazine; Trichlorocyanidine; 1,3,5-Trichlorotriazine; 2,4,6-Trichloro-s-triazine; 2,4,6-Trichloro-1,3,5-triazine; 2,4,6-Trichlorotriazine; 2,4,6-Trichloro-sym-triazine; syn-Trichlotriazin; Chlorotriazine; Cyanuric acid chloride; sym-Trichlorotriazine; UN 2670; 1,3,5-Trichloro-2,4,6-triazine;
INChI
InChI=1S/C3Cl3N3/c4-1-7-2(5)9-3(6)8-1

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   265  
Energy 298.15K   7  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   263  
HOMO-LUMO Energies HOMO energies   262  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  261  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  253 
Rotational Constants rotational constants  258 
Point Group  264 
Vibrations Vibrational Frequencies vibrations  257 
Vibrational Intensities  251 
Zero-point energies  257 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   169  
Dipole dipole  225 
Quadrupole quadrupole  198 
Polarizability polarizability  169 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   0  
Conformations   1