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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
MP3/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4560 |
0.0000 |
|
0.4518 |
0.0621 |
0.0000 |
| C2 |
-1.0029 |
1.3134 |
0.0000 |
|
1.4378 |
-0.8146 |
0.0000 |
| F3 |
1.2701 |
0.8438 |
0.0000 |
|
0.6630 |
1.3732 |
0.0000 |
| Cl4 |
-0.1528 |
-1.2675 |
0.0000 |
|
-1.2349 |
-0.3241 |
0.0000 |
| H5 |
-0.7950 |
2.3711 |
0.0000 |
|
2.4573 |
-0.4647 |
0.0000 |
| H6 |
-2.0203 |
0.9651 |
0.0000 |
|
1.2313 |
-1.8700 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
Cl4 |
H5 |
H6 |
| C1 |
|
1.3194 |
1.3280 |
1.7303 |
2.0735 |
2.0835 |
| C2 |
1.3194 |
| 2.3209 |
2.7173 |
1.0779 |
1.0754 |
| F3 |
1.3280 |
2.3209 |
| 2.5461 |
2.5685 |
3.2926 |
| Cl4 |
1.7303 |
2.7173 |
2.5461 |
| 3.6948 |
2.9107 |
| H5 |
2.0735 |
1.0779 |
2.5685 |
3.6948 |
| 1.8650 |
| H6 |
2.0835 |
1.0754 |
3.2926 |
2.9107 |
1.8650 |
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Maximum atom distance is 3.6948Å
between atoms Cl4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F3 |
122.491 |
|
C2 |
C1 |
Cl4 |
125.462 |
|
F3 |
C1 |
Cl4 |
112.047 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
119.412 |
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C1 |
C2 |
H6 |
120.571 |
|
H5 |
C2 |
H6 |
120.017 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.