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Benzoic Acid

Benzoic acid was the last molecule to have calculations performed because of its complexity and the length of time it takes to run calculations on a molecule of its size.
IR spectrum of Benzoic Acid

The IR Spectrum above can be explained by analyzing the vibrations of the benzoic acid molecule. The fingerprint region of the graph is mostly due to wiggling of the atoms. The significant peak at 1800 wavenumbers is due to C-C stretching within the benzene ring. The peak around 3100 wavenumbers is due to C-H stretching. The peak around 3800 wavenumbers is due to O-H stretching.

	Jmol0 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Figure 3.1 (Benzoic Acid 81.29).

Figure 3.1 is the first vibrational mode at 81.29 cm^1.This is a wiggle in the fingerprint region.

	Jmol1 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Figure 3.2 (Benzoic Acid 181.48).

Figure 3.2 is the second vibrational mode at 181.48 cm^-1. This is a wiggle in the fingerprint region.

	Jmol2 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Figure 3.3 (Benzoic Acid 230.84).

Figure 3.3 is the third vibrational mode at 230.84 cm^1. This is a wiggle in the fingerprint region.

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	CLICK IMAGE TO ACTIVATE 3D Figure 3.4 (Benzoic Acid 408.32).

Figure 3.4 is the fourth vibrational mode at 408.32 cm^1. This is a wiggle in the fingerprint region.

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	CLICK IMAGE TO ACTIVATE 3D Figure 3.5 (Benzoic Acid 465.03).

Figure 3.5 is the fifth vibrational mode at 465.03 cm^1. This is a wiggle in the fingerprint region.

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	CLICK IMAGE TO ACTIVATE 3D Figure 3.6 (Benzoic Acid 487.02).

Figure 3.6 is the sixth vibrational mode at 487.02 cm^1. This is a wiggle in the fingerprint region.

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	CLICK IMAGE TO ACTIVATE 3D Figure 3.7 (Benzoic Acid 539.59).

Figure 3.7 is the seventh vibrational mode at 539.59 cm^1. This is a wiggle in the fingerprint region.

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	CLICK IMAGE TO ACTIVATE 3D Figure 3.8 (Benzoic Acid 627.18).

Figure 3.8 is the eighth vibrational mode at 627.18 cm^1. This is a wiggle in the fingerprint region.

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	CLICK IMAGE TO ACTIVATE 3D Figure 3.9 (Benzoic Acid 674.46).

Figure 3.9 is the ninth vibrational mode at 674.46 cm^1. This is a wiggle in the fingerprint region.

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	CLICK IMAGE TO ACTIVATE 3D Figure 3.10 (Benzoic Acid 687.47).

Figure 3.10 is the tenth vibrational mode at 687.47 cm^1. This is a wiggle in the fingerprint region.

	Jmol10 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Figure 3.11 (Benzoic Acid 779.42).

Figure 3.11 is the eleventh vibrational mode at 779.42 cm^1. This is a wiggle in the fingerprint region.

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	CLICK IMAGE TO ACTIVATE 3D Figure 3.12 (Benzoic Acid 814.11).

Figure 3.12 is the twelfth vibrational mode at 814.11 cm^1. This is a wiggle in the fingerprint region.

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	CLICK IMAGE TO ACTIVATE 3D Figure 3.13 (Benzoic Acid 829.41).

Figure 3.13 is the thirteenth vibrational mode at 829.41 cm^1. This is a wiggle in the fingerprint region.

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	CLICK IMAGE TO ACTIVATE 3D Figure 3.14 (Benzoic Acid 923.31).

Figure 3.14 is the fourteenth vibrational mode at 923.31 cm^1. This is a wiggle in the fingerprint region.

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	CLICK IMAGE TO ACTIVATE 3D Figure 3.15 (Benzoic Acid 995.5).

Figure 3.15 is the fifteenth vibrational mode at 995.5 cm^1. This is a wiggle in the fingerprint region.

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	CLICK IMAGE TO ACTIVATE 3D Figure 3.16 (Benzoic Acid 1093.29).

Figure 3.16 is the sixteenth vibrational mode at 1093.29 cm^1. This is a wiggle in the fingerprint region.

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	CLICK IMAGE TO ACTIVATE 3D Figure 3.17 (Benzoic Acid 1114.94).

Figure 3.17 is the seventeenth vibrational mode at 1114.94 cm^1. This is a wiggle in the fingerprint region.

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	CLICK IMAGE TO ACTIVATE 3D Figure 3.18 (Benzoic Acid 1129.73).

Figure 3.18 is the eighteenth vibrational mode at 1129.73 cm^1. This is a wiggle in the fingerprint region.

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	CLICK IMAGE TO ACTIVATE 3D Figure 3.19 (Benzoic Acid 1155.9).

Figure 3.19 is the nineteenth vibrational mode at 1155.9 cm^1. This is a wiggle in the fingerprint region.

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	CLICK IMAGE TO ACTIVATE 3D Figure 3.20 (Benzoic Acid 1167.68).

Figure 3.20 is the twentieth vibrational mode at 1167.68 cm^1. This is a wiggle in the fingerprint region.

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	CLICK IMAGE TO ACTIVATE 3D Figure 3.21 (Benzoic Acid 1173.34).

Figure 3.21 is the twenty first vibrational mode at 1173.34 cm^1. This is a wiggle in the fingerprint region.

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	CLICK IMAGE TO ACTIVATE 3D Figure 3.22 (Benzoic Acid 1204.63).

Figure 3.22 is the twenty second vibrational mode at 1204.63 cm^1. This is a wiggle in the fingerprint region.

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	CLICK IMAGE TO ACTIVATE 3D Figure 3.23 (Benzoic Acid 1281.98).

Figure 3.23 is the twenty third vibrational mode at 1281.98 cm^1. This is a wiggle in the fingerprint region.

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	CLICK IMAGE TO ACTIVATE 3D Figure 3.24 (Benzoic Acid 1290.24).

Figure 3.24 is the twenty forth vibrational mode at 1290.24 cm^1. This is a wiggle in the fingerprint region.

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	CLICK IMAGE TO ACTIVATE 3D Figure 3.25 (Benzoic Acid 1323.27).

Figure 3.25 is the twenty fifth vibrational mode at 1323.27 cm^1. This is a wiggle in the fingerprint region.

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	CLICK IMAGE TO ACTIVATE 3D Figure 3.26 (Benzoic Acid 1387.76).

Figure 3.26 is the twenty sixth vibrational mode at 1387.76 cm^1. This is a wiggle in the fingerprint region.

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	CLICK IMAGE TO ACTIVATE 3D Figure 3.27 (Benzoic Acid 1485.06).

Figure 3.27 is the twenty seventh vibrational mode at 1485.06 cm^1. This is a wiggle in the fingerprint region.

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	CLICK IMAGE TO ACTIVATE 3D Figure 3.28 (Benzoic Acid 1489.88).

Figure 3.28 is the twenty eighth vibrational mode at 1489.88 cm^1. This is a wiggle in the fingerprint region.

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	CLICK IMAGE TO ACTIVATE 3D Figure 3.29 (Benzoic Acid 1606.95).

Figure 3.29 is the twenty ninth vibrational mode at 1606.95 cm^1. This is a wiggle in the fingerprint region.

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	CLICK IMAGE TO ACTIVATE 3D Figure 3.30 (Benzoic Acid 1657.22).

Figure 3.30 is the thirtieth vibrational mode at 1657.22 cm^1. This is a wiggle in the fingerprint region.

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	CLICK IMAGE TO ACTIVATE 3D Figure 3.31 (Benzoic Acid 1771.03).

Figure 3.31 is the thirty first vibrational mode at 1771.03 cm^1. This is a C-C stretch generated in the benzene ring. The value is similar to the predicted value of 1800 cm^1

	Jmol31 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Figure 3.32 (Benzoic Acid 1799.05).

Figure 3.32 is the thirty second vibrational mode at 1799.05 cm^1. This is a C-C stretch generated in the benzene ring. The value is similar to the predicted value of 1800 cm^1

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	CLICK IMAGE TO ACTIVATE 3D Figure 3.33 (Benzoic Acid 1865.16).

Figure 3.33 is the thirty third vibrational mode at 1865.16 cm^1. This is a C-C stretch generated in the benzene ring. The value is similar to the predicted value of 1800 cm^1

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	CLICK IMAGE TO ACTIVATE 3D Figure 3.34 (Benzoic Acid 3400.91).

Figure 3.34 is the thirty fourth vibrational mode at 3400.91 cm^1. This value is from the stretching from C-H bonds. The value in the IR shows this to be around 3100 cm^1 which is about 10% error.

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	CLICK IMAGE TO ACTIVATE 3D Figure 3.35 (Benzoic Acid 3415.16).

Figure 3.35 is the thirty fifth vibrational mode at 3415.16 cm^1. This value is from the stretching from C-H bonds. The value in the IR shows this to be around 3100 cm^1 which is about 10% error.

	Jmol35 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Figure 3.36 (Benzoic Acid 3427.61).

Figure 3.36 is the thirty sixth vibrational mode at 3427.61 cm^1. This value is from the stretching from C-H bonds. The value in the IR shows this to be around 3100 cm^1 which is about 10% error.

	Jmol36 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Figure 3.37 (Benzoic Acid 3441.81).

Figure 3.37 is the thirty seventh vibrational mode at 3441.81 cm^1. This value is from the stretching from C-H bonds. The value in the IR shows this to be around 3100 cm^1 which is about 10% error.

	Jmol37 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Figure 3.38 (Benzoic Acid 3454.1).

Figure 3.38 is the thirty eighth vibrational mode at 3454.1 cm^1. This value is from the stretching from C-H bonds. The value in the IR shows this to be around 3100 cm^1 which is about 10% error.

	Jmol38 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Figure 3.39 (Benzoic Acid 4037.23).

Figure 3.39 is the thirty ninth vibrational mode at 4037.23 cm^1.This value is from the O-H bond stretching. The IR value is shown to be around 3800 cm^1 which is about 5% error.

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	CLICK IMAGE TO ACTIVATE 3D Figure 3.40 (Benzoic Acid Bond Lengths)

Figure 3.40 shows the lengths of the bonds in the benzoic acid molecule.

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	CLICK IMAGE TO ACTIVATE 3D Figure 3.41 (Benzoic Acid angles).

Figure 3.41 shows the molecular angles of benzoic acid.

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	CLICK IMAGE TO ACTIVATE 3D Figure 3.42 (Benzoic Acid Electrostatic Potential)

Figure 3.42 shows the electrostatic potential of the benzoic acid molecule.

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	CLICK IMAGE TO ACTIVATE 3D Figure 3.43 (Benzoic Acid HOMO)

Figure 3.43 shows the highest occupied molecular orbital of the benzoic acid molecule.

	Jmol43 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Figure 3.44 (Benzoic Acid LUMO)

Figure 3.44 shows the lowest unoccupied molecular orbital for benzoic acid.

Intensity	Wave Number (cm^-1	nm
1.253520	63902.87	156.49
.827204	65979.63	151.56

The predicted peaks are at 156.49 and 151.56 nm. Compared to the values from NIST, roughly 280 and 220 nm, the experimental data is off.
Intro Page.
Hydrogen Bromide
Ethylene

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

Page skeleton and JavaScript generated by export to web function using Jmol 14.1.8 2014-02-10 21:43: on Mar 4, 2014.

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