Models were made using the best ab initio level of theory, which was 6311-G.  This is the best level because it is the biggest basis set for the molecule.  

Click below to view CH₃OH bond lengths.  

Figure 1: CH₃OH: (1)C, (2)O, (3)H, (4)H, (5)H, (6)H

Bond lengths of CH₃OH were found using the Hamiltonians and three ab initio levels.  Bond lengths for atoms (1)C, (2)O, (3)H, (4)H, (5)H, (6)H in angstroms, Å, at the different levels of theory, see Figure 1.  Methanol had three literature bond lengths which were C-H 1.096 Å, C-O 1.427 Å, and O-H 0.956 Å.¹

Click the button below to see CH_³OH bond angles, H-C-H and H-O-C.

Click the button below to see CH_³OH bond angles, O-C-H.

Bond angles for atoms (1)C, (2)O, (3)H, (4)H, (5)H, (6)H in degrees, °, at the different levels of theory, see Figure 1.  Methanol had experimental bond angles of H-C-H 109.03° and H-O-C 108.87°.¹

Click below to view the CH₃OH HOMO orbital.   The HOMO orbital is the highest energy molecular orbital occupied by electrons.   From the model, it can be predicted how a molecule will react.   

Click below to see the motion of the molecule at frequency 1116 cm^-1. This contributes to ~1000 cm^-1 peak in the IR spectrum. ²

Click below to see the motion of the molecule at frequency 1469 cm^-1. This contributes to ~1400 cm^-1 peak in the IR spectrum. ²

The next three frequencies contribute to the ~3000 cm^-1 peak in the IR spectrum. ² Click below to see the motion of the molecule at frequency 3156 cm^-1. 

Click below to see the motion of the molecule at frequency 3211 cm^-1. 

Click below to see the motion of the molecule at frequency 3305 cm^-1. 

Click below to see the motion of the molecule at frequency 4043 cm^-1. This contributes to ~3600 cm^-1 peak in the IR spectrum. ²

Dipole moments at each level of theory for CH_³OH.  Experimental 1.70 D.³

HCl            Aniline
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