Lewis Dot Structure Calculator Wolfram

  

Molecular Structure Calculations
  • To generate the Lewis dot structure, you have to follow the given steps: Find the total count of valence electrons to molecules. In this step, add the total count of valence electrons from all the atoms in a bit. Find the required count of electrons needed to make the atoms complete.
  • Get the free 'Lewis structure' widget for your website, blog, Wordpress, Blogger, or iGoogle. Find more Chemistry widgets in Wolfram Alpha.
  • However, Lewis dot structures and hybridization are approximations that may or may not match reality. We should verify the usefulness of our simple predictions with molecular orbital theory. If the theoretical calculations are done carefully, we can learn a lot about chemical structure by comparing our Lewis structures and hybridization.
  • A step-by-step explanation of how to draw the KI Lewis Dot Structure.For KI we have an ionic compound and we need to take that into account when we draw the.

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Colby Chemistry, Paul J. Schupf Computational Chemistry Lab

The simple theories of bonding that we learn in General Chemistry are powerfuland useful. These theories, which include Lewis structures, VSEPR, andhybridization, are simple models that help predict chemicalproperties. However, Lewis dot structures and hybridization are approximationsthat may or may not match reality. We should verify the usefulness of oursimple predictions with molecular orbital theory. If thetheoretical calculations are done carefully, we can learn a lot about chemical structure by comparing our Lewis structures and hybridizationarguments with the molecular orbitals.

The calculations in this database includebond lengths, angles, atomic charges, the dipole moment,bond orders, and molecular orbital energies. The best Lewis structure thatfits the molecular orbitals is also calculated, so you can directlycompare with your predictions. This best Lewis structure is presented withformal electron pair localized bonds and the hybridization of the atomicorbitals used to form these localized bonds. The Chime plugin is neededto see the 3-D structure of the molecules in these pages. See thelink at the bottom of the page for the Chime plugin.

Molecular orbital theory is based on approximations also. These calculationsare done with some of the best available calculation methods (DFT forgeometry and molecular orbital energies and ab initio for properties).We use Alain St-Amant's DeFT program (University of Ottawa).

The Molecular Structure Input Form, see below, will allow you to do calculationsfor molecules not in the database.These calculations take time; 1-2 hours in some cases.

You can use the Formula Search page or browse the links below. As of 07/12/05 there are 1056structures in the database.
A Best Lewis Structure and Donor Acceptor Interactions Tutorialis available to help you interpret those output sections. These Lewisstructure calculations are done using NBO Analysis.
Answer some Study Questions to help your understanding of some interesting chemistry.

Example Molecular Orbital Results

LiHLiFLiClLiOHLiCNLiBrC2N2NOO2COF2

Many More Diatomic molecules and ions

H3+Li2OBeH2BeCl2diboraneBH3BH2CNBH2SH
BF3BF32-BF4+BF2O-BCl3BH3NH3BH3COBH3PH3BO2NO
C3C5H2OH3O+H4O+O3O4CO2OCScyclic CO2CO2-HCO+HOC+
N3 radicalN3 quartetHN3N3-NCOHNCNHCNNO
NO2NO2+NO2-HOONNOO-NO2- triplet NO22+NO3-NO3-triplet NO2O-
N2Ocyclic N2Ocyclic N2O2N2O4NO2NO
ONOOHN2H2N2H2 tripletH2NNH2NN tripletNH2FNHF2NF3NF4-N2F2N2F4BNHF
HNCl+NH2ClN3ClNCl2NCl3NOClONClNClOClNO2ClNOOt-ClONOOCl2
OF2FOO•FOOFFNO2FOONF3-Cl3-Cl3FClF2+
AlH3AlF3AlCl3Al2Cl6
SiH4SiH3SiH3SiO2
P2PCl3SO2SO3SO3-SOCl2SO2Cl2ClO2ClOOClO2+ClO2-ClOO-
FClOFClO2K2O

Many More Binary Hydrides and their Anions, Cations, and Radicals
Many More Triatomic molecules and their Anions, Cations, and Radicals
Many More Period 3 Compounds, Al, Si, P, S, and Cl
Many More Period 4 Compounds, Ga, Ge, As, Se, and Br

Acids

Onium Ions:NH4+NH3F+NH3Cl+H3O+H3O2+H2F+PH4+H3S+H2Cl+H2CN+
Hydrides:HFHClHCNHCN tripletHNCHNCOHOCNHONCHCNOHNCSHSCNHN3
H2N2H2N=NN2H4H2O2P2H4H2SH2S2
Oxyacids:H2CO3HONHNOHNO2HNO3H2O2HOFHOCl
HClO3HClO4H3PO2H3PO3H3PO4HSOHH2SO3H2SO4

Anions

Hydride Conjugates:F-Cl-OH-CN-NCO-CNO-NCS-CNS-NSC-N3-HN2-N2H3-HOO-
P2H3-HS-
Oxyanions:HCO3-CO32-CO3OH-CO3O2-NO-NO2-NO3-HO2-O22-OF-OCl-ClO2-
ClO3-ClO4-H2PO2-H2PO3-H2PO4-HPO42-PO43-HOS-HSO-
HSO3-SO32-HSO4-SO42-S2O32-

Many MoreHydroxyl Compounds, Donor-Acceptor Oxides, Oxyacids, and Anions
Many MoreFormally Double Bonded Hydroxyl Compounds, Donor-Acceptor Oxides, and Oxyacids (e.g.Carbonic and Nitric acid)

Organics

ethaneethyleneacetyleneH2C=C, vinylidene
methanolformaldehydeformic acidmethylamineCF3Cl

Many More Carbon Compounds, Organics, and Organic Reagents
Many MoreOrganic Radical Cations, Neutral Radicals, Cations, and Anions

Oxides

NH3->OCH3NH2->OCH2NH->OCH3OH->OCH2O->OCH2O->O tripletH2N2->O
PH3->OCH3PH2->OH2S->OCH3SH->OCH3F->OCH3

Lewis Dot Structure Calculator Wolfram Algebra

OFCH3Cl->OH2S->O2

Reactive Intermediates

OH radicalHOO radicalH2O2+ radicalHCO3 radicalCO3- radical CO3OH-CO3O2-peroxodicarbonate dianion, O2COOCO22-
methylene singlet (CH2)methylene triplet (CH2)methyl radical (CH3)CH3+
ethyl radical (CH3CH2)CH3CH2+ethylene tripletcyclopropane radicalHCC•HCC-
CH3NH-CH3OH+CH3OH2+CH3O-CH3O radicalCH2OH+CH3CO+CH2CHO-
CF2 singletCF2 tripletCF3•CF3+CCl2 singletCClLewis2 tripletLewis Dot Structure Calculator Wolfram
CHCl singletCHCl tripletCHBr singletCHBr triplet
H2CF

Lewis Dot Structure Generator

+CH2Cl+CH2Cl-trans-C2H4Cl2+Cl2C=C singlet
allyl+allyl radicalallyl-allylalcoholradicalallylchloride radical1-chloropropane radical
HCONH-N3 radicalN33+ singlet N33+ triplet N2H+

Hydrogen Bonded and Neutral Complexes

H2O dimerNH3 dimerHF...waterHF...NH3HCl...NH3H2O...H2SH2S...H2OSO2...H2OH2O...formaldehyde
HCN...formaldehydeHCN...H2CCwater...COwater...HPO2CO2...H2CO2...CO2
CO2...waterH2O...SO3H2S...SO3PCl3...Cl2Cl2...Cl2CH3radical...H2H2O...Cl•

Ion-Molecule Complexes

Li+..H2OLi+..(H2O)2BeCl22+water...superoxide-
Be2+...H2C=CH2 unsymmetricalBe2+...H2C=CH2 symmetricalBe+...H2C=CH2 unsymmetricalBe+...H2C=CH2 symmetrical
FHF-CO2F-H2...OH-water...HCONH-O3...Br-
H3O+...H2OH3O+...CO2H3O+...N2H3O+...HO•NO+...H2ONO+...N2NO+...O2

Atomic and Ionic Energies

atomic energiescation energiesanion energies

Weird, Wacky, High Energy Structures

HCl-H3ClCH42+COH2CH2..HClCH3OHCH+HNCO-cyclicC4N2CO2O2-CO22-BH4+AlH4+FClPClPF4+F-ClF4-

Go to the

Molecular Structure Input Form

Get your

Results Here

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This work was supported by an Academic Research Infrastructure Grant from the National Science Foundation, no. 9512457.Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.

Lewis Dot Structure Calculator Wolfram Chart

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