ChemSketch in Chemistry I
Please draw the following six molecules in ChemSketch as instructed. Be
sure to complete the data table for each molecule.
CCl4, CO2, HCN, H2CO, H3COH, and H2O2
1. Click the START button on your computer, followed by “All
Programs”. Place your cursor on ACDLABS 10.0, then click on
ChemSketch.
2. Repeat the above process, only this time click on 3D Viewer, instead
of ChemSketch.
3. In the lower left corner of the screen, you should see “ChemSketch,
Copy to 3D, and 3D View”.
To make carbon tetrachloride:
1. Click on ChemSketch. Near the upper left of the screen, click on
Structure.
2. Click on “C” on the upper left element listing.
3. Click once in the workspace to create methane.
4. Click on “Cl” on the upper left element listing.
5. Place the cursor on the “C” atom of the methane, click, drag and
release the mouse to make “CH3Cl.
6. Repeat three times.
7. On the top menu bar, click on “Tools”, followed by “Clean Structure”.
This adjusts bond lengths and angles.
8. Click on “Tools” again, followed by “3D Structure Optimization”.
9. Click on “Tools>Generate>Name for Structure”.
10. In the lower left corner of the screen, click on “Copy to 3D”.
11. Click and drag on the molecule to rotate it in three dimensions.
12. Click on “Tools>3D Optimization”.
13. Click on
(19th across the top), then click on the blue C atom.
Hold down the shift key and click on the Cl atom. A window should
open that provides the C-Cl bond distance. Record this number in the
given table, and repeat the above process for the other bonds indicated
in the table.
14. Click on
(20th across the top), then click on the Cl atom. Hold
down the Shift key and click on the C atom, then the second Cl atom.
A window should open that provides the Cl-C-Cl. Record this value
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in the table. Compare your values with the literature values given at
the bottom of the table.
Value
r (C – Cl)
Angle (Cl-C-Cl)
1.767 Å
109.4712
Lewis Structure
Geometry
(VSEPR)
Valence
Electrons
Chem Sketch
Literature
X
X
Site for literature values: http://cccbdb.nist.gov/
%Error for r:
%Error for angle:
To make carbon dioxide:
15.Click on ChemSketch. Near the upper left of the screen, click on
Structure.
16.Click on “C” on the upper left element listing.
17.Click once in the workspace to create methane.
18.Click on “O” on the upper left element listing.
19.Place the cursor on the “C” atom of the methane, click, drag and
release the mouse to make “CH3OH”.
20.Repeat to make CH2(OH) 2.
21.Click on each bond between C and O to form CO2.
22.On the top menu bar, click on “Tools”, followed by “Clean Structure”.
This adjusts bond lengths and angles.
23.Click on “Tools” again, followed by “3D Structure Optimization”.
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24.Click on “Tools>Generate>Name for Structure”.
25. In the lower left corner of the screen, click on “Copy to 3D”.
26. Click and drag on the molecule to rotate it in three dimensions.
27. Click on “Tools>3D Optimization”.
28. Click on
(19th across the top), then click on the blue C atom.
Hold down the shift key and click on the O atom. A window should
open that provides the C-O bond distance. Record this number in the
given table, and repeat the above process for the other bonds indicated
in the table.
29. Click on
(20th across the top), then click on the O atom. Hold
down the Shift key and click on the C atom, then the second O atom.
A window should open that provides the O-C-O. Record this value in
the table. Compare your values with the literature values given at the
bottom of the table.
Value
r (C – O)
Angle (O-C-O)
1.162 Å
180.000
Lewis Structure
Geometry
(VSEPR)
Valence
Electrons
Chem Sketch
Literature
X
X
Site for literature values: http://cccbdb.nist.gov/
%Error for r:
%Error for angle:
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X
To make HCN:
30.Click on ChemSketch. Near the upper left of the screen, click on
Structure.
31.Click on “C” on the upper left element listing.
32.Click once in the workspace to create methane.
33.Click on “N” on the upper left element listing.
34.Place the cursor on the “C” atom of the methane, click, drag and
release the mouse to make “CH3NH2.
35.Click on the bond between C and N twice to make HCN.
36.On the top menu bar, click on “Tools”, followed by “Clean Structure”.
This adjusts bond lengths and angles.
37.Click on “Tools” again, followed by “3D Structure Optimization”.
38.Click on “Tools>Generate>Name for Structure”.
39. In the lower left corner of the screen, click on “Copy to 3D”.
40. Click and drag on the molecule to rotate it in three dimensions.
41. Click on “Tools>3D Optimization”.
42. Click on
(19th across the top), then click on the H atom. Hold
down the shift key and click on the C atom. A window should open
that provides the C-H bond distance. Record this number in the given
table, and repeat the above process for the other bonds indicated in the
table.
43. Click on
(20th across the top), then click on the H atom. Hold
down the Shift key and click on the C atom, then the N atom. A
window should open that provides the H-C-N. Record this value in
the table. Compare your values with the literature values given at the
bottom of the table.
Value
r (C – H), r (C – N)
Angle (H-C-N)
1.064 Å, 1.156 Å
180.00
Lewis Structure
Geometry
(VSEPR)
Valence
Electrons
Chem Sketch
Literature
X
©2011 University of Illinois Board of Trustees • http://islcs.ncsa.illinois.edu/copyright
X
X
Site for literature values: http://cccbdb.nist.gov/
%Error for r (two values):
%Error for angle:
To make H2CO:
44.Click on ChemSketch. Near the upper left of the screen, click on
Structure.
45.Click on “C” on the upper left element listing.
46.Click once in the workspace to create methane.
47.Click on “O” on the upper left element listing.
48.Place the cursor on the “C” atom of the methane, click, drag and
release the mouse to make “CH3OH.
49.Click on the bond between C and O to make H2CO.
50.On the top menu bar, click on “Tools”, followed by “Clean Structure”.
This adjusts bond lengths and angles.
51.Click on “Tools” again, followed by “3D Structure Optimization”.
52.Click on “Tools>Generate>Name for Structure”.
53. In the lower left corner of the screen, click on “Copy to 3D”.
54. Click and drag on the molecule to rotate it in three dimensions.
55. Click on “Tools>3D Optimization”.
56. Click on
(19th across the top), then click on the H atom. Hold
down the shift key and click on the C atom. A window should open
that provides the C-H bond distance. Record this number in the given
table, and repeat the above process for the other bonds indicated in the
table.
57. Click on
(20th across the top), then click on the H atom. Hold
down the Shift key and click on the C atom, then the O atom. A
©2011 University of Illinois Board of Trustees • http://islcs.ncsa.illinois.edu/copyright
window should open that provides the H-C-O. Record this value in
the table. Compare your values with the literature values given at the
bottom of the table. Repeat the above process for the other bonds
indicated in the table.
Value
r (C – H), r (C – O)
A (HCO), A(HCH)
1.111 Å, 1.205 Å
121.9, 116.133
Lewis Structure
Geometry
(VSEPR)
Valence
Electrons
Chem Sketch
Literature
X
X
Site for literature values: http://cccbdb.nist.gov/
%Error for r (two values):
%Error for angle (two angles):
To make methanol:
58.Click on ChemSketch. Near the upper left of the screen, click on
Structure.
59.Click on “C” on the upper left element listing.
60.Click once in the workspace to create methane.
61.Click on “O” on the upper left element listing.
62.Place the cursor on the “C” atom of the methane, click, drag and
release the mouse to make “CH3OH.
63.On the top menu bar, click on “Tools”, followed by “Clean Structure”.
This adjusts bond lengths and angles.
64.Click on “Tools” again, followed by “3D Structure Optimization”.
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X
65.Click on “Tools>Generate>Name for Structure”.
66. In the lower left corner of the screen, click on “Copy to 3D”.
67. Click and drag on the molecule to rotate it in three dimensions.
68. Click on “Tools>3D Optimization”.
69. Click on
(19th across the top), then click on the blue C atom.
Hold down the shift key and click on the O atom. A window should
open that provides the C-O bond distance. Record this number in the
given table, and repeat the above process for the other bonds indicated
in the table.
70. Click on
(20th across the top), then click on the H atom. Hold
down the Shift key and click on the O atom, then the C atom. A
window should open that provides the H-O-C. Record this value in
the table. Compare your values with the literature values given at the
bottom of the table. Repeat the above process for the other bonds
indicated in the table.
* Be sure that the H on OH is “between” two H atoms on the
methyl.
Value
r (CO, CH, OH)
Angle (HOC, HCH)
0.956, 1.427, 10.96
108.87, 109.03
Lewis Structure
Geometry
(VSEPR)
Valence
Electrons
Chem Sketch
Literature
X
X
Site for literature values: http://cccbdb.nist.gov/
%Error for r (two values):
%Error for angle (two values):
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X
To make hydrogen peroxide:
71.Click on ChemSketch. Near the upper left of the screen, click on
Structure.
72.Click on “O” on the upper left element listing.
73.Click once in the workspace to create H2O.
74.Place the cursor on one “O” atom of the water molecule, click, drag
and release the mouse to make “HO—OH”.
75.On the top menu bar, click on “Tools”, followed by “Clean Structure”.
This adjusts bond lengths and angles.
76.Click on “Tools” again, followed by “3D Structure Optimization”.
77.Click on “Tools>Generate>Name for Structure”.
78. In the lower left corner of the screen, click on “Copy to 3D”.
79. Click and drag on the molecule to rotate it in three dimensions.
80. Click on “Tools>3D Optimization”.
81. Click on
(19th across the top), then click on the H atom. Hold
down the shift key and click on the O atom. A window should open
that provides the H-O bond distance. Record this number in the
given table, and repeat the above process for the other bonds indicated
in the table.
82. Click on
(20th across the top), then click on the H atom. Hold
down the Shift key and click on the O atom, then the O atom. A
window should open that provides the H-O-O. Record this value in
the table. Compare your values with the literature values given at the
bottom of the table. Repeat the above process for the other bonds
indicated in the table.
Value
r (OH, OO)
Angle (HOO)
Lewis Structure
Geometry
(VSEPR)
Chem Sketch
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Valence
Electrons
Literature
0.950, 1.475
94.8
X
X
Site for literature values: http://cccbdb.nist.gov/
%Error for r (two values):
%Error for angle:
Extensions for Honors Chemistry:
Create the following molecules in ChemSketch: PF5, BrI3, SF4, XeF4, SF6
1. Create a data table for each molecule and determine all relevant
bond lengths and bond angles.
2. Look up the literature values using the given site. If they exist, list
the values.
3. For all existing molecules, determine the percent error of your
ChemSketch values.
Create the following molecules in ChemSketch:
C6H6 and C6H5COOH.
1. Create a data table for each molecule and determine all relevant
bond lengths and bond angles.
2. Look up the literature values using the given site. If they exist,
list the values.
3. For all existing molecules, determine the percent error of your
ChemSketch values.
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Create five existing molecules of your choice in ChemSketch.
1. Create a data table for each molecule and determine all relevant
bond lengths and bond angles.
2. Look up the literature values using the given site.
3. For all molecules, determine the percent error of your
ChemSketch values.
©2011 University of Illinois Board of Trustees • http://islcs.ncsa.illinois.edu/copyright