A display of the best optimized geometry along with the bond angles and
lengths is shown below. Again 6-311G was used as the "best" level
of theory because it is the highest level and has the lowest potential
energy.
The bond length is 1.53 Angstroms from the carbon to carbon bond. A bond length of 1.08 Angstroms is seen between the carbon and hydrogen bond. The experimental value for the carbon-carbon bond was found to be 1.53 Angstroms which is the same as our calculated value that was obtained. The experimental value for the carbon-hydrogen bond was found to be 1.083 which is comparable to our calculated value. The calculated angles were found to be 111.2 degrees and 60.0 degrees. The 111.2 degree angle occurs between the hydrogen-carbon-carbon bond. This is very close to the experimental value of 111.3 degrees. | ||
Ethane actually has two different Highest Occupied Molecular
Orbital states. The first HOMO (7A) occurs at a value of -0.510.
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The second HOMO for ethane (8A) occurs at -0.487.
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Shown
below are the major, middle and lowest vibrational frequencies that are
easily observed when looking at an IR spectrum of Ethane. The IR
spectrum of Ethane can be seen at the NIST web site
To the left is the major vibrational contributor that is seen on the IR of Ethane. | ||
This is about the middle vibrational contributor on the IR of Ethane.
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This is the lower vibrational contributor seen on the IR of Ethane.
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