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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 CHFCHCl ((E)-1-chloro-2-fluoroethene)
1A' CS
1910171554
InChI=1S/C2H2ClF/c3-1-2-4/h1-2H/b2-1+ INChIKey=MTKHTBWXSHYCGS-OWOJBTEDSA-N
PBEPBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4811 |
0.0000 |
|
-0.0053 |
-0.4810 |
0.0000 |
| C2 |
1.0303 |
-0.3781 |
0.0000 |
|
-1.0261 |
0.3895 |
0.0000 |
| Cl3 |
-1.6463 |
-0.0787 |
0.0000 |
|
1.6470 |
0.0604 |
0.0000 |
| F4 |
2.3033 |
0.0693 |
0.0000 |
|
-2.3039 |
-0.0437 |
0.0000 |
| H5 |
0.1349 |
1.5712 |
0.0000 |
|
-0.1523 |
-1.5696 |
0.0000 |
| H6 |
0.9399 |
-1.4751 |
0.0000 |
|
-0.9235 |
1.4854 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
| C1 |
|
1.3416 |
1.7388 |
2.3398 |
1.0984 |
2.1703 |
| C2 |
1.3416 |
| 2.6933 |
1.3493 |
2.1452 |
1.1007 |
| Cl3 |
1.7388 |
2.6933 |
| 3.9523 |
2.4278 |
2.9391 |
| F4 |
2.3398 |
1.3493 |
3.9523 |
| 2.6377 |
2.0601 |
| H5 |
1.0984 |
2.1452 |
2.4278 |
2.6377 |
| 3.1509 |
| H6 |
2.1703 |
1.1007 |
2.9391 |
2.0601 |
3.1509 |
|
Maximum atom distance is 3.9523Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
120.810 |
|
C2 |
C1 |
Cl3 |
121.398 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
125.112 |
|
C2 |
C1 |
H5 |
122.771 |
|
Cl3 |
C1 |
H5 |
115.832 |
|
F4 |
C2 |
H6 |
114.078 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.