Ethane calculations

Ethane (C2H6)

Bond angles and lengths at 6-311G

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 HOMO #1 (7A)

Ethane actually has two different Highest Occupied Molecular Orbital states. The first HOMO (7A) occurs at a value of -0.510.

Ethane HOMO #2 (8A)

The second HOMO for ethane (8A) occurs at -0.487.

Major vibrational contributor seen at 3144 wavenumbers.

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.

Middle vibrational contributor seen at 1656 wavenumbers.

This is about the middle vibrational contributor on the IR of Ethane.

Lower vibrational contributor seen at 909 wavenumbers.

This is the lower vibrational contributor seen on the IR of Ethane.

The dipole moments of Ethane were calculated at each ot the three levels of theory. For the 3-21G level of theory, the calculated dipole moment /D/ is 0.000042. For 6-31G level of theory, the calculated dipole moment /D/ is 0.000032. For the highest level of theory of 6-311G, the calculated dipole moment /D/ is 0.000036. All the calculated values were compared to the experimental values which were again all zero.

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

Page skeleton and JavaScript generated by export to web function using Jmol 11.6.6 2008-09-20 22:06 on Mar 17, 2009.

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