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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   251  
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   251  
HOMO-LUMO Energies HOMO energies   257  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  232  
Internal Coordinates bond lengths bond angles  232 
Products of moments of inertia moments of inertia  222 
Rotational Constants rotational constants  227 
Point Group  258 
Vibrations Vibrational Frequencies vibrations x227x
Vibrational Intensities  211 
Zero-point energies  227 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   137  
Dipole dipole  137 
Quadrupole quadrupole  136 
Polarizability polarizability  127 
Other results Spin   0  
Number of basis functions   25  
Diagnostics   0  
Conformations   1