CS

Once the molecule file is fully loaded, the image at right will become live. At that time the "activate 3-D" icon will disappear.

CS

Carbon Monosulfide

Levels of Theory Used
We used five different methods for calculating bond length. AM1 and PM3 were the simplest calculations. 6-21G, 6-31G , and Double Zeta Valence (DZV) used increasingly larger basis sets and were ab initio calculations making them computationally more difficult but theoretically more accurate.

AM1 was the simplest level of theory used.

PM3 was the second highest level of experimental geometry used to calculate bond length.

6-21G was the first ab initio calculatoin ran.

6-31G was another ab initio calculation with a larger basis set.

6-21G and 6-31G gave the same bond length which was closest to the literature value of 1.535 angstroms.

DZV was the most computationally intense level of theory used to calculate bond length.

The highest occupied molecular orbital was 11. This is shown as calculated by DZV.

The lowest unoccupied molecular orbital was 12. This is shown as calculated by DZV.

The electrostatic potential represents the potential surface around the molecule. The red regions are low electrostatic while the blue regions are the highest electrostatic potential. The animation shown uses the DZV basis set to show electrostatic potential.

The partial atomic charge of each atom in the molecule is due to differences in the electronegativity of the atoms. The animation shown uses the DZV basis set to show electrostatic potential.

Table 1: Valence Level Molecular Orbitals for CS

Type of Bonding	Orbital Picture
Sigma P Antibonding
Pi P Antibonding
Pi P Bonding
Sigma P
Sigma S Antibonding
Sigma S Bonding

Table 2: Dipole Moments at different levels of theory and their error compared to the literature value

Theory	Dipole Best Moment (Debye)	Percent Error (%)
6-21G	1.651772	16.6
6-31G	1.602751	19.1
DZV	1.780875	10.1

Literature Value: 1.98 Debye³

The dipole moments increase as the basis set increases in size. The DZV level of theory yields the closest value to the literature value. Each level of theory was further improved using diffuse calculations

Key: 6-21G
6-31G
DZV

Graph 1. Potential Energy vs Bond Length for the three ab initio levels of theory

The results shown in the graph make sense. The most complex level of theory, DZV, gave the lowest energy.

You may look at any of these intermediate views again by clicking on the appropriate button.

Based on template by A. Herráez as modified by J. Gutow

Page skeleton and JavaScript generated by export to web function using Jmol 14.2.12_2015.01.22 2015-01-22 21:48 on Mar 10, 2015.

Using directory /Volumes/CENTON USB/MikeNateTues 2.xyz/Mike&NateSiteFolder/CS page/CS page final final
  adding JmolPopIn.js
  ...jmolApplet0
      ...adding AM1_Bond_Length.png
copying and unzipping jsmol.zip directory into /Volumes/CENTON USB/MikeNateTues 2.xyz/Mike&NateSiteFolder/CS page/CS page final final
      ...copying
file:/Volumes/CENTON USB/MikeNateTues 2.xyz/CS/CSAM1gamessQ.log
         to
/Volumes/CENTON USB/MikeNateTues 2.xyz/Mike&NateSiteFolder/CS page/CS page final final/CSAM1gamessQ.log
      ...adding AM1_Bond_Length.spt
  ...jmolApplet1
      ...adding PM3_Bond_Length.png
copying and unzipping jsmol.zip directory into /Volumes/CENTON USB/MikeNateTues 2.xyz/Mike&NateSiteFolder/CS page/CS page final final
      ...copying
file:/Volumes/CENTON USB/MikeNateTues 2.xyz/CS/CSPM3gamessQ.log
         to
/Volumes/CENTON USB/MikeNateTues 2.xyz/Mike&NateSiteFolder/CS page/CS page final final/CSPM3gamessQ.log
      ...adding PM3_Bond_Length.spt
  ...jmolApplet2
      ...adding 6-21G_Bond_Length.png
copying and unzipping jsmol.zip directory into /Volumes/CENTON USB/MikeNateTues 2.xyz/Mike&NateSiteFolder/CS page/CS page final final
      ...copying
file:/Volumes/CENTON USB/MikeNateTues 2.xyz/CS/CS1MacMol.log
         to
/Volumes/CENTON USB/MikeNateTues 2.xyz/Mike&NateSiteFolder/CS page/CS page final final/CS1MacMol.log
      ...adding 6-21G_Bond_Length.spt
  ...jmolApplet3
      ...adding 6-31G_Bond_Length.png
copying and unzipping jsmol.zip directory into /Volumes/CENTON USB/MikeNateTues 2.xyz/Mike&NateSiteFolder/CS page/CS page final final
      ...copying
file:/Volumes/CENTON USB/MikeNateTues 2.xyz/CS/CS2gamessQ.log
         to
/Volumes/CENTON USB/MikeNateTues 2.xyz/Mike&NateSiteFolder/CS page/CS page final final/CS2gamessQ.log
      ...adding 6-31G_Bond_Length.spt
  ...jmolApplet4
      ...adding DZV_Bond_Length.png
copying and unzipping jsmol.zip directory into /Volumes/CENTON USB/MikeNateTues 2.xyz/Mike&NateSiteFolder/CS page/CS page final final
      ...adding DZV_Bond_Length.spt
  ...jmolApplet5
      ...adding HOMO.png
copying and unzipping jsmol.zip directory into /Volumes/CENTON USB/MikeNateTues 2.xyz/Mike&NateSiteFolder/CS page/CS page final final
      ...copying
file:/Volumes/CENTON USB/MikeNateTues 2.xyz/CS/CS3gamessQ.log
         to
/Volumes/CENTON USB/MikeNateTues 2.xyz/Mike&NateSiteFolder/CS page/CS page final final/CS3gamessQ.log
      ...adding HOMO.spt
  ...jmolApplet6
      ...adding LUMO.png
copying and unzipping jsmol.zip directory into /Volumes/CENTON USB/MikeNateTues 2.xyz/Mike&NateSiteFolder/CS page/CS page final final
      ...adding LUMO.spt
  ...jmolApplet7
      ...adding Electrostatic_Potential.png
copying and unzipping jsmol.zip directory into /Volumes/CENTON USB/MikeNateTues 2.xyz/Mike&NateSiteFolder/CS page/CS page final final
      ...adding Electrostatic_Potential.spt
  ...jmolApplet8
      ...adding Partial_Atomic_Charge.png
copying and unzipping jsmol.zip directory into /Volumes/CENTON USB/MikeNateTues 2.xyz/Mike&NateSiteFolder/CS page/CS page final final
      ...adding Partial_Atomic_Charge.spt

This will be the viewer still of jmol image

If your browser/OS combination is Java capable, you will get snappier performance if you use Java