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

All data (experiment and calculated) in the CCCBDB for BrOCl (BrOCl)

INChI
InChI=1S/BrClO/c1-3-2

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   244  
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   242  
HOMO-LUMO Energies HOMO energies   242  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  242  
Internal Coordinates bond lengths bond angles  242 
Products of moments of inertia moments of inertia  13 
Rotational Constants rotational constants  14 
Point Group  243 
Vibrations Vibrational Frequencies vibrations x237x
Vibrational Intensities  219 
Zero-point energies  237 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   143  
Dipole dipole  143 
Quadrupole quadrupole  140 
Polarizability polarizability  129 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   0  
Conformations   1