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

All data (experiment and calculated) in the CCCBDB for ClNO2 (Nitryl chloride)

Other names
Nitryl chloride;
INChI
InChI=1/ClNO2/c1-2(3)4

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 x    
Energy 0K   245  
Energy 298.15K   208  
Atomization Enthalpy 298.15K x202x
Atomization Enthalpy 0K x207x
Entropy (298.15K) entropy x194x
Entropy at any temperature   194  
Integrated Heat Capacity integrated heat capacity x194x
Heat Capacity (Cp) Heat capacity x194x
Nuclear Repulsion Energy   213  
HOMO-LUMO Energies HOMO energies   204  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x194  
Internal Coordinates bond lengths bond angles x194x
Products of moments of inertia moments of inertia x199x
Rotational Constants rotational constants x204x
Point Group  206 
Vibrations Vibrational Frequencies vibrations x201x
Vibrational Intensities  197 
Zero-point energies x201x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   159  
Dipole dipole x163x
Quadrupole quadrupole  157 
Polarizability polarizability  139 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1