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This tag should be applied to questions that deal with the particular arrangement of atoms in a molecule, the so-called molecular structure or geometry.

1 vote

Bond angle in water vs in oxygen difluoride

On the DF-B97D3/def2-TZVPP level of theory the bond angle of water is $104.2^\circ$. Which matches up quite well, see what is the bond angle of water? The bond angle of oxygen difluoride is $104.9^\ci …
Martin - マーチン's user avatar
11 votes
Accepted

Is PCl5 really trigonal bipyramidal in shape?

The trigonal bipyramidal shape of $\ce{PCl5}$ is indeed the lowest energy conformation. I have had a very hard time figuring out what your description of the structure meant and I am still not convi …
Martin - マーチン's user avatar
9 votes
Accepted

How do I make 3d molecular graphics similar to those shown on Wikipedia?

Have a look at Molcalc. It's fully online and uses JSmol as a visualiser. Alternatively you can browse the Pitt Quantum Repository for structures that have already been calculated.
Martin - マーチン's user avatar
6 votes
Accepted

Why is the carbon-carbon bond in hexachloroethane shorter than in ethane?

One reasoning would be applying Bent's rule: In ethane the $\ce{C-H}$ bonds are approximately composed from $\ce{61\% sp^{3.3} C}$ and $\ce{39\% s H}$ orbitals. That results that the $\ce{C-C}$ bon …
Martin - マーチン's user avatar
3 votes
Accepted

What are the bond angles in cyclohexane?

The crystal structure shows a strangely distorted molecule with only $C_\mathrm{i}$ symmetry. Values have quite a wide range, $\angle(\ce{CCH})\approx 100-120^\circ$. See below for all values and xyz …
Martin - マーチン's user avatar
8 votes

Can linear SOCl2 exist?

I highly doubt that it could exist. The co-linear arrangement, $C_{\infty\mathrm{v}}$, of $\ce{Cl-O-S-Cl}$ is a second order saddle point on the DF-BP86+D3(BJ)/def2-SVP level of theory on the $S=0$ po …
Martin - マーチン's user avatar
10 votes

What is the Lewis structure for HClO?

I completely agree with Gonçalo Justino's answer, but would like to add another shade to it. In principle there are quite a few possible arrangements thinkable for this molecule - at least in the gas …
Martin - マーチン's user avatar
9 votes
Accepted

Why doesn't 1,3-dichloro-2,4-dimethylcyclobutane have a plane of symmetry?

Ivan already stated quite briefly in the comments, that the planes you drew would transform an upward facing chlorine to a downward facing chlorine and vice versa, and that the same holds for the meth …
Martin - マーチン's user avatar
3 votes

Interatomic distances between hydrogens in allene

Propadiene is an allene which has $D_\mathrm{2d}$ symmetry. This dictates that the distances between the hydrogen atoms at the opposite terminal carbons are the same. In mathematical terms: $$d(\ce{H …
Martin - マーチン's user avatar
9 votes

What is the CNC bond angle in methyl isocyanate?

This is not a good exercise question, because none of the options is actually correct. It basically asks you to blindly apply a model which cannot yield the correct result. Before continuing any deepe …
Martin - マーチン's user avatar
9 votes

Constrain bond angle In Gaussian molecular structure optimization

Fixing the bond angle to a set value seems like an extreme solution to this problem. It is. To be honest, fixing parameters in a calculation is almost always no solution at all. The resulting geo …
Martin - マーチン's user avatar
9 votes

Which molecule has maximum bond angle amongst BF₃, BCl₃ and BBr₃?

With VSEPR theory you can predict the structures of $\ce{BX3}$. Since boron only has three valence electrons, all of which are used for σ-bonding to the halogen atoms, they arrange in a trigonal plana …
Martin - マーチン's user avatar
5 votes
Accepted

Does Bent's Rule only apply to molecules where there is hybridisation?

Bent's rule is not as much a rule as it is an observation. It was first applied in the context of valence bond theory and therefore used for hybrid orbitals only. At the initial stages, VBT only used …
Martin - マーチン's user avatar
8 votes
Accepted

Why is methyl chloride a primary alkyl halide?

Yes, you are correct. The IUPAC defines alkyl groups in the following manner: Univalent groups derived from alkanes by removal of a hydrogen atom from any carbon atom $\ce{–C_{$n$}H_{$2n+1$}}$. …
Martin - マーチン's user avatar
4 votes
Accepted

Are there any other (meta)stable oxygen molecules beyond O3?

According to my German version of Holleman-Wiberg: Inorganic Chemistry there is one additional, very short lived species, the so called tetraoxygen. A short article is also available on Wikipedia. Wi …
Martin - マーチン's user avatar

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