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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C3H5Cl3 (Propane, 1,2,3-trichloro-)
1A' CS
1910171554
InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2 INChIKey=CFXQEHVMCRXUSD-UHFFFAOYSA-N
B1B95/6-311G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.4353 |
0.5721 |
0.0000 |
|
-0.1102 |
0.4211 |
0.5721 |
C2 |
-0.2980 |
0.2729 |
1.2953 |
|
1.3285 |
0.0398 |
0.2729 |
C3 |
-0.2980 |
0.2729 |
-1.2953 |
|
-1.1776 |
-0.6163 |
0.2729 |
Cl4 |
0.7033 |
2.3646 |
0.0000 |
|
-0.1781 |
0.6803 |
2.3646 |
Cl5 |
-0.2980 |
-1.4646 |
-1.7180 |
|
-1.5865 |
-0.7233 |
-1.4646 |
Cl6 |
-0.2980 |
-1.4646 |
1.7180 |
|
1.7374 |
0.1469 |
-1.4646 |
H7 |
1.4239 |
0.1173 |
0.0000 |
|
-0.3606 |
1.3775 |
0.1173 |
H8 |
0.1916 |
0.7853 |
-2.1179 |
|
-2.0974 |
-0.3510 |
0.7853 |
H9 |
0.1916 |
0.7853 |
2.1179 |
|
2.0003 |
0.7218 |
0.7853 |
H10 |
-1.3341 |
0.6013 |
-1.2383 |
|
-0.8600 |
-1.6042 |
0.6013 |
H11 |
-1.3341 |
0.6013 |
1.2383 |
|
1.5358 |
-0.9770 |
0.6013 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 |
|
1.5182 |
1.5182 |
1.8124 |
2.7635 |
2.7635 |
1.0882 |
2.1425 |
2.1425 |
2.1598 |
2.1598 |
C2 |
1.5182 |
| 2.5906 |
2.6561 |
3.4784 |
1.7882 |
2.1603 |
3.4860 |
1.0858 |
2.7569 |
1.0885 |
C3 |
1.5182 |
2.5906 |
| 2.6561 |
1.7882 |
3.4784 |
2.1603 |
1.0858 |
3.4860 |
1.0885 |
2.7569 |
Cl4 |
1.8124 |
2.6561 |
2.6561 |
| 4.3147 |
4.3147 |
2.3600 |
2.6910 |
2.6910 |
2.9653 |
2.9653 |
Cl5 |
2.7635 |
3.4784 |
1.7882 |
4.3147 |
| 3.4360 |
2.9015 |
2.3371 |
4.4739 |
2.3604 |
3.7525 |
Cl6 |
2.7635 |
1.7882 |
3.4784 |
4.3147 |
3.4360 |
| 2.9015 |
4.4739 |
2.3371 |
3.7525 |
2.3604 |
H7 |
1.0882 |
2.1603 |
2.1603 |
2.3600 |
2.9015 |
2.9015 |
| 2.5398 |
2.5398 |
3.0617 |
3.0617 |
H8 |
2.1425 |
3.4860 |
1.0858 |
2.6910 |
2.3371 |
4.4739 |
2.5398 |
| 4.2359 |
1.7708 |
3.6913 |
H9 |
2.1425 |
1.0858 |
3.4860 |
2.6910 |
4.4739 |
2.3371 |
2.5398 |
4.2359 |
| 3.6913 |
1.7708 |
H10 |
2.1598 |
2.7569 |
1.0885 |
2.9653 |
2.3604 |
3.7525 |
3.0617 |
1.7708 |
3.6913 |
| 2.4765 |
H11 |
2.1598 |
1.0885 |
2.7569 |
2.9653 |
3.7525 |
2.3604 |
3.0617 |
3.6913 |
1.7708 |
2.4765 |
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Maximum atom distance is 4.4739Å
between atoms Cl5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
Cl6 |
113.149 |
|
C1 |
C3 |
Cl5 |
113.149 |
C2 |
C1 |
C3 |
117.122 |
|
C2 |
C1 |
Cl4 |
105.443 |
C3 |
C1 |
Cl4 |
105.443 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H9 |
109.611 |
|
C1 |
C2 |
H11 |
110.829 |
C1 |
C3 |
H8 |
109.611 |
|
C1 |
C3 |
H10 |
110.829 |
C2 |
C1 |
H7 |
110.880 |
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C3 |
C1 |
H7 |
110.880 |
Cl4 |
C1 |
H7 |
106.198 |
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Cl5 |
C3 |
H8 |
106.228 |
Cl5 |
C3 |
H10 |
107.789 |
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Cl6 |
C2 |
H9 |
106.228 |
Cl6 |
C2 |
H11 |
107.789 |
|
H8 |
C3 |
H10 |
109.063 |
H9 |
C2 |
H11 |
109.063 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.