return to home page

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

All data (experiment and calculated) in the CCCBDB for CHBr (bromomethylene)


An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   632  
Energy 298.15K   13  
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   628  
HOMO-LUMO Energies HOMO energies   621  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  621  
Internal Coordinates bond lengths bond angles  621 
Products of moments of inertia moments of inertia  610 
Rotational Constants rotational constants  619 
Point Group  630 
Vibrations Vibrational Frequencies vibrations x617x
Vibrational Intensities  563 
Zero-point energies  617 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 328  
Electrostatics Atom charges   392  
Dipole dipole  520 
Quadrupole quadrupole  458 
Polarizability polarizability  377 
Other results Spin   326  
Number of basis functions   26  
Diagnostics   0  
Conformations   1