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Calculated Values for Benzaldehyde

This page containes the calculated values of benzaldehyde. All values were obtained using the 6-311G level of theory. Below is a link to the vibrational data for this molecule.

Calculated bond lengths of benzaldehyde using the 6-311G level of theory.

This picture shows the calculated bond lengths of benzaldehyde. These calculations were made uing the 6-311G level of theory. Below is a table comparing the calculated values and the accepted litereature values from the National Institute of Standards and Technology website.

Bond Lengths (nm)
Bond	C-H on Ring	C-C Ring Bond	C-C aldehyde to ring Bond	C-H Aldehyde Bond	C=O Bond
Calculated Values	0.107	0.139	0.147	0.108	0.122
Literature Values (Click for Reference)	0.109	0.139	0.147	0.111	0.122

Calculated bond angles using the 6-311G level of theory.

This picture shows the calculated bond angles of benzaldehyde. These calculations were made uing the 6-311G level of theory. Below is a table comparing the calculated values and the accepted litereature values from the National Institute of Standards and Technology website.

This is the numbering system used for this molecule.

Bond Angles
Bond	8-7-9	8-7-1	9-7-1	1-2-10	1-6-14	14-6-5	10-2-3	11-3-4	13-5-4	3-4-12	5-4-12	7-1-2	7-1-6	2-3-11	6-5-13
Calculated Values	119.63	124.45	115.92	119.83	118.97	121.06	119.88	120.22	120.00	118.97	119.85	119.67	120.55	120.11	120.01
Literature Values (Click for Reference)	120.5	124.3	115.2	118.7	118.7	121.7	121.7	119.9	119.9	119.9	119.9	119.9	119.9	120.0	120.0

This picture shows the HOMO of benzaldehyde.

This picture shows the HOMO of benzaldehyde. The carbon atoms and the oxygen atom exhibit anti-bonding and bonding characteristics of the P^_zorbitals. The hydrogen atoms are non-bonding.

Click here for vibrational data of benzaldehyde.
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Page skeleton and JavaScript generated by export to web function using Jmol 11.6.6 2008-09-20 22:06 on Mar 18, 2009.

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