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

All data (experiment and calculated) in the CCCBDB for CO2 (Carbon dioxide)

Other names
Anhydride carbonique; Carbon dioxide; Carbon oxide (CO2); Carbonic acid, gas; Carbonic anhydride; Carbonice; Dry ice; Kohlendioxyd; Kohlensaure; UN 2187; UN 1013; UN 1845;
INChI
InChI=1/CO2/c2-1-3

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   843  
Energy 298.15K   275  
Atomization Enthalpy 298.15K x267x
Atomization Enthalpy 0K x270x
Entropy (298.15K) entropy x231x
Entropy at any temperature   231  
Integrated Heat Capacity integrated heat capacity x231x
Heat Capacity (Cp) Heat capacity x231x
Nuclear Repulsion Energy   798  
HOMO-LUMO Energies HOMO energies   768  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x753  
Internal Coordinates bond lengths bond angles x753x
Products of moments of inertia moments of inertia x771x
Rotational Constants rotational constants x776x
Point Group  779 
Vibrations Vibrational Frequencies vibrations x777x
Vibrational Intensities  609 
Zero-point energies x777x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   395  
Dipole dipole x442x
Quadrupole quadrupole x399x
Polarizability polarizability x365x
Other results Spin   3  
Number of basis functions   37  
Diagnostics   6  
Conformations   1