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

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

INChI
InChI=1S/CHBrO/c2-1-3/h1H

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   261  
Energy 298.15K   8  
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   261  
HOMO-LUMO Energies HOMO energies   267  
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  231 
Rotational Constants rotational constants  237 
Point Group  268 
Vibrations Vibrational Frequencies vibrations x236x
Vibrational Intensities  220 
Zero-point energies  236 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   143  
Dipole dipole  143 
Quadrupole quadrupole  139 
Polarizability polarizability  129 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   0  
Conformations   1