|Quantum Chemistry Laboratory|
|Prof. N. Rösch|
You will start the Quantum Chemistry Laboratory by constructing a Z-matrix of formaldehyde H2CO. The formaldehyde molecule exhibits C2v symmetry, i.e. the structure is planar. Experimental values  for the bond distances and the angle H-C-O are
|bond distances, Å||C-O||1.208|
|bond angle, degree||H-C-O||121.8|
For the moment, do not care about "special options"; they are subject of the next exercise. The solution of the exercise is a Z-matrix of formaldehyde in a form that can be read by the program Gaussian. Having filled out the form, you can automatically generate this program input by pressing the button "Generate Program Input".
If you discover a mistake, correct the input, or reset the form altogether by pressing the "Reset" button at the bottom of the page.
Visualize your solution with the help of the WebLab Viewer. (If you have not done so already, it is high time to install the WebLab Viewer.)
If you want to see a correct solution, press the button labeled "Solution" at bottom of this page. Note that several correct solutions exist for the Z-matrix.
|||K. Takagi and T. Oka, "Millimeter wave spectrum of formaldehyde", J. Phys. Soc. Japan, 18 (1963) 1174.|
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