# Software that determines whether a molecule can exist and draw it from a formula?

I have run calculations that predict atomic configurations. As a simple example, in a system that contains H and O, I might get a list like:

Configurations for the O atom
O H
0 2
2 6


This would tell me that in my system, there's one O atom bonded to two H atoms and there's also a molecule made up of three O atoms bonded to each other and six H atoms. My real systems are more complex.

I am not really a chemist and have no idea whether some of the molecules I have calculated actually exist and what they would look like if they did. Does anyone know if there's software available that might help me with this; i.e., where I can enter a potential formula and the software draws the molecule and tells me whether it exists?

I have so far checked out ChemDraw Professional and Avogadro and it doesn't look like they do what I need. Thank you for any tips.

• Would it be OK if the software does a database search? – Karsten Theis Sep 3 at 11:30
• Thank you for your reply, Karsten. Yes, that would be fine--although it would be great to know if there's any software that can maybe make predictions based on more fundamental phenomena. I know that databases might not contain all possible structures for a particular system, but any guidance would be helpful. My calculations are predicting polyatomic Na, Cl, H, and O structures and I have no idea whether they can exist. – Antst Sep 3 at 11:33
• They can't, unless they are NaCl, or H2O, or a handful of other known compounds. Then again, maybe you are interested in some transient clusters, in which case the databases won't help either. – Ivan Neretin Sep 3 at 11:40
• I know NaCl, HCl, NaOCl, HClOx, NaOH and H2O exist. I am having troubling finding a structure made of Na, Cl, H, and O in any stoichiometry. I did find a paper with hydroxide ion (OH-) impurities in NaCl crystals: journals.jps.jp/doi/abs/10.1143/JPSJ.54.175 – Karsten Theis Sep 3 at 11:43
• Why list them? I don't think they even deserve to be called structures. True, many of them would pop up for a split microsecond, but that's hardly a fact of any consequence. – Ivan Neretin Sep 3 at 12:01