CO2 Calculations
Our best optimized geometry calculations were used to generate the displays you will see below. The level of ab initio used was 6-311G. The optimum geometry of the molecule was determined by trying different arangemetns of atoms until the energy of the system was at it lowest.
Click on the button below to view and image of the optimized geomtetry of CO2.
CO2 is a linear molecule with two C-O bonds each with a length of 1.16 angstroms and a O-O bond with a length of 2.32 angstroms. By clicking the button bellow you will be able to view an image of the optimized geometry for CO2 along with its bond lengths measured in angstroms.
The experimental bond lengths for the C-O bonds were found to be 1.162 angstroms for both on them, and the O-O bond length was found to be 2.324 angstroms. The experimental values were found on the NIST website. As you can see the calculated values are very similar to the experimental values, with only a difference of about 0.2% for both the C-O and the O-O bonds. The reason for the O-O bonds is because of pi bonding in the P orbitals between the atoms. The C-O bond is a sigma bond between the S orbitals of the carbon and oxygen. Together, these two types of bonds is give CO2 its double bonds.
Click on the button below to bring up an image of CO2's HOMO, which stands for highest occupied molecular orbial. Molecular orbitals are defined as the wavefunctions for electrons in the molecule.
CO2 has three different vibrational modes, with one of them being doubly degenerate. By clicking the buttons below you will be able to see images of CO2 vibrating at different frequencies.
To view and IR spectra of CO2 follow this link to the NIST website. As you can see the major peaks in the spectra are between 2200 and 2400 cm-1 and between 600 and 800 cm-1.
The table below shows the calculated and experimental dipole moments for CO2.
Level of Theory | Calculated Dipole Moment (debye) | Experimental Dipole Moment (debye) |
3-21G | 0.000010 | 0.00 |
6-31G | 0.000091 | 0.00 |
6-311G | 0.000050 | 0.00 |
All of our calculated results were compared to experimental data found on the NIST website:
http://cccbdb.nist.gov/
Page skeleton and JavaScript generated by export to web function using Jmol 11.6.6 2008-09-20 22:06 on Mar 31, 2009.