CO2 WebPage

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Carbon Dioxide

The geometry optimization calculations for CO₂calculated at the higher levels of theory all produced a bond length of 1.19 angstroms. From there, the DZV calculations were used for any further calculations. The bond angle is not shown because it is a linear molecule and therefore has a 180^obond angle. Also, because this is a non polar molecule, there is no dipole moment.

The 6-21G calculation was the lowest level of theory and produced a bond length of 1.19 angstroms.

The 6-31G calculation was the next highest level of theory used for calculations and produced a bond length of 1.19 angstroms, the same as the 6-21G calculation.

The DZV calculation was the highest level of theory and produced a bond length of 1.19 angstroms, the same as the two previous calculations.

Table 1: Experimentally determined bond lengths of the C=O double bond compared to the literature value⁶.

Level of Theory	Experimental Value (Angstroms)	Literature Value(Angstroms)	Percent Error
6-21G	1.19	1.16	3%
6-31G	1.19	1.16	3%
DZV	1.19	1.16	3%

This is the highest occupied molecular orbital at 9.

This is the lowest unoccupied molecular orbital at 10.

This orbital would become occupied if the molecule was excited with enough energy.

The electrostatic potential diagram has different colors representing different levels of electrostatic potential. The red color in the middle signifies the lowest electrostatic potential for the molecule while the blue is the highest at both ends of the molecule. The transition of colors between red and blue shows where the intermediate levels are.

The partial atomic charges of CO₂are shown.

Table 2: The vibrational frequencies of the CO₂ molecule⁶.

Type of Bond	Literature Frequency (cm^-1)	Experimental Frequency (cm^-1)	Percent Error
Bend	667	480	28%
Symmetric Stretch	1333	1653	23%
Anti Symmetric Stretch	2349	2563	9.1%

Figure 1: IR Spectrum of CO₂

This is the bend for CO₂.

This also shows the bend from another frame of reference.

This is the symmetric stretch for CO₂.

This is the anti symmetric stretch of CO₂.

Based on template by A. Herráez as modified by J. Gutow

Page skeleton and JavaScript generated by export to web function using Jmol 14.2.15_2015.07.09 2015-07-09 22:22 on Feb 26, 2018.

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