Welcome to the Schupf Computational Chemistry Laboratory

This form will start a molecular structure calculation. The results will include the 3D structure, atomic charges, the dipole moment, and bond orders. The best possible Lewis structure will also be given. With this Lewis structure you can determine the types of bonds in the structure, the hybridization of the atoms, and the importance of delocalization.

The Input Geometry

Please indicate the relative positions of your atoms in the table below. Note that you don't need to tell which atoms are bonded to which, the theoretical calculations will tell you that. Examples

Please limit your structure to four (4) heavy atoms

Heavy atoms are any non-hydrogen atoms.

Choose from H, Li, Be, B, C, N, O, F, Al, Si, P, S, and Cl

Charge and Multiplicity

Please give the charge on your molecule, ion, or complex:

Most molecules and ions have SINGLET lowest energy states. However, molecules and ions with an odd number of electrons have DOUBLET states. Examples of molecules with doublet states include CN, NO, and NO2. A few molecules have two unpaired electrons. Two unpaired electrons give a TRIPLET state. Examples of molecules with TRIPLET states include diatomics B2 and O2. Some atoms have QUARTET lowest energy states. The SINGLET, DOUBLET, TRIPLET, or QUARTET nature of a substance is called its multiplicity.

Please give the multiplicity of your structure:
SINGLET DOUBLET TRIPLET QUARTET

Now click the Submit button and go get a cookie and some milk. Diatomics take about two minutes. Triatomics take about 10 minutes.

About the computational methods

->Return to Chemistry Home Page