Chemputer: VSEPR calculation

Use this form to build your compound. You must define the atom of interest (the central atom), the overall charge, and at least one attached group. The Chemputer will then predict the geometry for your chosen central atom.

* denotes required field

Central element	*
Overall charge on compound	*
Complex contains		attached groups or ligands
Number of 1st group	*	1st group	*
Number of 2nd group (if any)		2nd group (if any)
Number of 3rd group (if any)		3rd group (if any)
Number of 4th group (if any)		4th group (if any)

VSEPR geometry calculator

Use this form to build your compund. There are a number of points:

Not everything is working yet;
Please notify me of errors/problems;
Negative charges on attached groups. Suppose you wanted to build carbonate, [CO₃]^2–. If you build it with three =O groups and a charge on the compound of -2 you will get the right answer. If you build it with two oxo O^⊖ groups and one =O group you will also get the correct answer but do make sure to include the charge on the compound of -2.
Lone pairs associated with trigonal bipyramidal σ-frameworks are generally axial.
Two pairs associated with octahedral σ-frameworks are genrerally trans.
Radicals are not handled well at present.

References

The VSEPR calculation used here is described in detail within the Oxford Primer: Mark J. Winter, "Chemical Bonding", Oxford University Press, 2nd edition, 2016, ISBN: 978-0-19-870095-1.

Chemputer, a set of simple calculators for chemistry: https://winter.group.shef.ac.uk/chemputer/
Copyright 1993-2023 Prof Mark J. Winter [Department of Chemistry, The University of Sheffield]. All rights reserved.