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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
PBEPBE/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4571 |
0.0000 |
|
0.4529 |
0.0615 |
0.0000 |
| C2 |
-1.0117 |
1.3180 |
0.0000 |
|
1.4421 |
-0.8252 |
0.0000 |
| F3 |
1.2831 |
0.8390 |
0.0000 |
|
0.6587 |
1.3843 |
0.0000 |
| Cl4 |
-0.1551 |
-1.2677 |
0.0000 |
|
-1.2353 |
-0.3242 |
0.0000 |
| H5 |
-0.8044 |
2.3859 |
0.0000 |
|
2.4724 |
-0.4761 |
0.0000 |
| H6 |
-2.0373 |
0.9644 |
0.0000 |
|
1.2297 |
-1.8890 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
Cl4 |
H5 |
H6 |
| C1 |
|
1.3284 |
1.3387 |
1.7317 |
2.0899 |
2.0995 |
| C2 |
1.3284 |
| 2.3443 |
2.7239 |
1.0878 |
1.0848 |
| F3 |
1.3387 |
2.3443 |
| 2.5508 |
2.5982 |
3.3228 |
| Cl4 |
1.7317 |
2.7239 |
2.5508 |
| 3.7109 |
2.9198 |
| H5 |
2.0899 |
1.0878 |
2.5982 |
3.7109 |
| 1.8816 |
| H6 |
2.0995 |
1.0848 |
3.3228 |
2.9198 |
1.8816 |
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Maximum atom distance is 3.7109Å
between atoms Cl4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F3 |
123.028 |
|
C2 |
C1 |
Cl4 |
125.260 |
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F3 |
C1 |
Cl4 |
111.712 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
119.415 |
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C1 |
C2 |
H6 |
120.581 |
|
H5 |
C2 |
H6 |
120.004 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.