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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   220  
Energy 298.15K   10  
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   217  
HOMO-LUMO Energies HOMO energies   216  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  216  
Internal Coordinates bond lengths bond angles  216 
Products of moments of inertia moments of inertia  210 
Rotational Constants rotational constants  217 
Point Group  218 
Vibrations Vibrational Frequencies vibrations x216x
Vibrational Intensities  207 
Zero-point energies x216x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   130  
Dipole dipole  130 
Quadrupole quadrupole  130 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   1  
Conformations   1