This page shows calculations for m-Xylene
The button M-xylene Optimized Geometry will appear in the box below. The best level of theory was DZV, or double zeta valence. This was chosen to create the models because it was the largest basis set.
Optimized Geometry here.
The button Bond Length (m-xylene) will appear in the box below. m-Xylene bond lengths.
The button M-xylene Angles (CC) will appear in the box below. Click here to see C-C bond angles.
The button M-xylene Angles (CH) will appear in the box below. Click here to see C-H bond angles.
The button HOMO 1 (m-xylene) will appear in the box below. HOMO stands for the highest occupied molecular orbital. This data was pull from the .log files.
The button LUMO 1 (m-xylene) will appear in the box below. LUMO stands for the lowest unoccupied molecular orbital.
The button M-xylene Electrostatic Potential will appear in the box below.
The button M-xylene Partial Atomic Charges will appear in the box below.
The button M-xylene Frequency 3031 will appear in the box below.
The button M-xylene Frequency 2964 will appear in the box below.
The 3031cm
-1 and the 2964
-1 corespond to the sp
3 hybridized carbon hydrogen stretch.
The button M-xylene Frequency 1614 will appear in the box below.
The button M-xylene Frequency 1477 will appear in the box below.
The button M-xylene Frequency 1191 will appear in the box below.
The button M-xylene Frequency 1095 will appear in the box below.
The button M-xylene Frequency 793 will appear in the box below.
The button M-xylene Frequency 745 will appear in the box below.
The button M-xylene Frequency 463 will appear in the box below.
Most of the other stretches coresspond to C-C stretches in the aromatic ring or from the aromatic ring to the methyl groups
The IR spectrum for m-Xylene is shown below
1
| Theory |
Dipole Moment (Debye) |
| 621G | 0.353633 |
| 631G | 0.350569 |
| DZV | 0.398759 |
The DZV level of theory had the largest basis set and came up with the largest dipole moment. This could be because of the increased number of equations.
Referneces
1 Spectral Database for Organic Compounds No. 1032. Accessed: 3/4/12
Based on template by A. Herráez as modified by J. Gutow
Using directory /Users/student/Desktop/m-Xylene web
adding JmolPopIn.js
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file:/Users/student/Desktop/Alex's Folder/m-xylene_trial1.log
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/Users/student/Desktop/m-Xylene web/m-xylene_trial1.log.gz
/Users/student/Desktop/m-Xylene web/m-xylene_trial1.log.gz
...adding M-xylene_Optimized_Geometry.spt
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file:/Users/student/Desktop/Alex's Folder/m-xylene_DZV_vib.log
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...adding M-xylene_Frequency_3031.spt
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