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

All data (experiment and calculated) in the CCCBDB for NCl3 (nitrogen trichloride)

Other names
Nitrogen chloride; Agene; Chlorine nitride; Trichloramine; Trichlorine nitride; Nitrogen trichloride;
INChI
InChI=1/Cl3N/c1-4(2)3

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   230  
Energy 298.15K   11  
Atomization Enthalpy 298.15K  8 
Atomization Enthalpy 0K  186 
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   227  
HOMO-LUMO Energies HOMO energies   226  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  226  
Internal Coordinates bond lengths bond angles  226 
Products of moments of inertia moments of inertia  219 
Rotational Constants rotational constants  227 
Point Group  228 
Vibrations Vibrational Frequencies vibrations x225x
Vibrational Intensities  216 
Zero-point energies x225x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   136  
Dipole dipole  135 
Quadrupole quadrupole  133 
Polarizability polarizability  137 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   1  
Conformations   1