This page shows an in-depth analysis of the Formaldehyde molecule. All of the Jmol representations are from our best experimental ab initio theory, 3-21G. 3-21G 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
3-21G (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
6-31G (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 3-21G level of theory was the best representation of the structure of formaldehyde.

 

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 8, 2011.

Using directory /Users/students/Desktop/ Amber & Kyle/ABandKBwebpage/ABandKBwebpageofFormaldehyde/Formaldehyde webpage ABKB
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