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

All data (experiment and calculated) in the CCCBDB for CO (Carbon monoxide)

Other names
Carbon monooxide; Carbon monoxide; Carbon monoxide, cryogenic liquid; Carbon oxide; Carbon oxide (CO); Carbon oxide (CO1+); Carbone; Carbonic oxide; Carbonio; Exhaust Gas; Flue gas; Flue gasnide; Kohlenmonoxid; Kohlenoxyd; Koolmonoxyde; Monoxide; NA 9202; Oxyde de carbone; UN 1016; Wegla tlenek;
INChI
InChI=1/CO/c1-2

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   1139  
Energy 298.15K   294  
Atomization Enthalpy 298.15K x280x
Atomization Enthalpy 0K x282x
Entropy (298.15K) entropy x249x
Entropy at any temperature   249  
Integrated Heat Capacity integrated heat capacity x249x
Heat Capacity (Cp) Heat capacity x249x
Nuclear Repulsion Energy   1069  
HOMO-LUMO Energies HOMO energies   1013  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x1023  
Internal Coordinates bond lengths bond angles x1023x
Products of moments of inertia moments of inertia x1036x
Rotational Constants rotational constants x1046x
Point Group  1048 
Vibrations Vibrational Frequencies vibrations x1046x
Vibrational Intensities  872 
Zero-point energies x1046x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 322  
Electrostatics Atom charges   581  
Dipole dipole x697x
Quadrupole quadrupole x619x
Polarizability polarizability x541x
Other results Spin   342  
Number of basis functions   38  
Diagnostics   6  
Conformations   1