molecule orbital

H2S Molecule. Bond lengths and angles are shown for each basis set, along with electrostatic potential, HOMO and LUMO molecular orbitals, and the vibrational frequencies shown are the main contributors as shown in the IR spectrum for H2S. A table of the dipole moments for H2S are shown in Table 1. The dipole moments vary depending on which basis set was used to do the calculations. The dipole moment started at a higher amount for the AM1, and it decreased with increasing basis set. The 3-21G and 6-31G were close to each other, but further away from excepted values. The PM3 and DZV values were closest to the accepted values.

The button H2S - AM1 will appear in the box below. The button will show the bond length and bond angle given for AM1 optimization.

The button H2S - PM3 will appear in the box below. The button will show the bond length and bond angle given for PM3 optimization.

The button H2S - 3-21G will appear in the box below. The button will show the bond length and bond angle given for 3-21G optimization.

The button H2S 6-31G will appear in the box below.The button will show the bond length and bond angle given for 6-31G optimization.

The button H2S DZV will appear in the box below.The button will show the bond length and bond angle given for DZV optimization.

The button H2S DZV LUMO will appear in the box below. The button will show the lowest unoccupied molecular orbital for H2S which is the 10th orbital.

The button H2S DZV HOMO will appear in the box below. The button will show the highest occupied molecular orbital for H2S which is the 9th orbital.

The button H2S electrostatic potential will appear in the box below. The button will show H2S electrostatic potential which is concentrated on the S atom due to a more negative partial charge as seen in the H2S partial charge diagram.

The button H2S partial charges will appear in the box below. The button will show the partial charges for atoms in the H2S molecule.

The button H2S IR 1319.09 will appear in the box below. The button will show the vibrational frequency at 1319.09 cm^-1. To activate the vibrational frequency: right click on molecule>vibration>on

The button H2S IR 2670.99cm^-1 will appear in the box below. The button will show the vibrational frequency at 2670.99 cm^-1. To activate the vibrational frequency: right click on molecule>vibration>on

The button H2S IR 2690.91cm^-1 will appear in the box below.The button will show the vibrational frequency at 2690.91 cm^-1. To activate the vibrational frequency: right click on molecule>vibration>on

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

Page skeleton and JavaScript generated by export to web function using Jmol 12.0.26 2010-11-06 14:33 on Mar 3, 2011.

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