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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 C2H2ClF (1-chloro-1-fluoroethylene)
1A' CS
1910171554
1S/C2H2ClF/c1-2(3)4/h1H2 INChIKey=FPBWSPZHCJXUBL-UHFFFAOYSA-N
mPW1PW91/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5007 |
0.0000 |
|
0.4968 |
-0.0622 |
0.0000 |
| C2 |
-1.1034 |
1.2604 |
0.0000 |
|
1.1134 |
-1.2515 |
0.0000 |
| F3 |
1.2703 |
0.9539 |
0.0000 |
|
1.1045 |
1.1418 |
0.0000 |
| Cl4 |
-0.0999 |
-1.3124 |
0.0000 |
|
-1.3147 |
0.0641 |
0.0000 |
| H5 |
-1.0184 |
2.3497 |
0.0000 |
|
2.2049 |
-1.3026 |
0.0000 |
| H6 |
-2.0963 |
0.8104 |
0.0000 |
|
0.5435 |
-2.1808 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
Cl4 |
H5 |
H6 |
| C1 |
|
1.3396 |
1.3487 |
1.8159 |
2.1109 |
2.1191 |
| C2 |
1.3396 |
| 2.3934 |
2.7616 |
1.0926 |
1.0901 |
| F3 |
1.3487 |
2.3934 |
| 2.6483 |
2.6807 |
3.3697 |
| Cl4 |
1.8159 |
2.7616 |
2.6483 |
| 3.7756 |
2.9142 |
| H5 |
2.1109 |
1.0926 |
2.6807 |
3.7756 |
| 1.8792 |
| H6 |
2.1191 |
1.0901 |
3.3697 |
2.9142 |
1.8792 |
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Maximum atom distance is 3.7756Å
between atoms Cl4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F3 |
125.814 |
|
C2 |
C1 |
Cl4 |
121.396 |
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F3 |
C1 |
Cl4 |
112.790 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
120.086 |
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C1 |
C2 |
H6 |
121.073 |
|
H5 |
C2 |
H6 |
118.841 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.