Formaldehyde
This page shows an indepth analysis of the Formaldehyde molecule. All
of the Jmol representations are from our best experimental
ab initio theory, 321G. 321G was
chosen based on a comparison of the experimental bond lengths from each
level of theory to the literature value for the bond lengths of
Formaldehyde. This comparison can be seen in the table below.
Table 1: The data presented
represents the bond length of Formaldehyde for each
ab initio level of theory as well
as the literature value. The literature value is from
NIST.
Literature
Value (Angstroms)






O1

C2

H3

H4

O1


1.205

2.0255

2.0255

C2

1.205


1.111

1.111

H3

2.0255

1.111


1.8857

H4

2.0255

1.111

1.8857







321G
(Angstroms)






O1

C2

H3

H4

O1


1.21

2.01

2.01

C2

1.21


1.08

1.08

H3

2.01

1.08


1.83

H4

2.01

1.08

1.83







631G
(Angstroms)






O1

C2

H3

H4

O1


1.21

2.00

2.00

C2

1.21


1.08

1.08

H3

2.00

1.08


1.84

H4

2.00

1.08

1.84







DZV
(Angstroms)






O1

C2

H3

H4

O1


1.22

2.01

2.01

C2

1.22


1.08

1.08

H3

2.01

1.08


1.84

H4

2.01

1.08

1.84


As can be seen from Table 1, the 321G level of theory was the best
representation of the structure of formaldehyde.
Based on template by A. Herráez as modified by J. Gutow
Using directory /Users/students/Desktop/ Amber & Kyle/ABandKBwebpage/ABandKBwebpageofFormaldehyde/Formaldehyde webpage ABKB
adding JmolPopIn.js
...jmolApplet0
...adding Best_Experimental_Geometry_of_Formaldehyde_321G.png
...adding Best_Experimental_Geometry_of_Formaldehyde_321G.spt
...jmolApplet1
...adding Bond_Angles_of_Formaldehyde_321G.png
...adding Bond_Angles_of_Formaldehyde_321G.spt
...jmolApplet2
...adding Bond_Lengths_of_Formaldehyde_321G.png
...adding Bond_Lengths_of_Formaldehyde_321G.spt
...jmolApplet3
...adding HOMO_of_Formaldehyde_321G.png
...adding HOMO_of_Formaldehyde_321G.spt
...jmolApplet4
...adding LUMO_of_Formaldehyde_321G.png
...adding LUMO_of_Formaldehyde_321G.spt
...jmolApplet5
...adding Electrostatic_Potential_of_Formaldehyde_321G.png
...adding Electrostatic_Potential_of_Formaldehyde_321G.spt
...jmolApplet6
...adding Dipole_Moment_of_Formaldehyde_321G.png
...adding Dipole_Moment_of_Formaldehyde_321G.spt