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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
B3LYP/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4898 |
0.0000 |
|
-0.0079 |
-0.4897 |
0.0000 |
| C2 |
1.0607 |
-0.3325 |
0.0000 |
|
-1.0552 |
0.3495 |
0.0000 |
| Cl3 |
-1.6865 |
-0.1809 |
0.0000 |
|
1.6892 |
0.1539 |
0.0000 |
| F4 |
2.3539 |
0.2197 |
0.0000 |
|
-2.3571 |
-0.1820 |
0.0000 |
| H5 |
0.0526 |
1.5713 |
0.0000 |
|
-0.0778 |
-1.5703 |
0.0000 |
| H6 |
1.0686 |
-1.4167 |
0.0000 |
|
-1.0457 |
1.4337 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
| C1 |
|
1.3422 |
1.8150 |
2.3693 |
1.0828 |
2.1856 |
| C2 |
1.3422 |
| 2.7514 |
1.4062 |
2.1543 |
1.0842 |
| Cl3 |
1.8150 |
2.7514 |
| 4.0602 |
2.4688 |
3.0196 |
| F4 |
2.3693 |
1.4062 |
4.0602 |
| 2.6688 |
2.0808 |
| H5 |
1.0828 |
2.1543 |
2.4688 |
2.6688 |
| 3.1560 |
| H6 |
2.1856 |
1.0842 |
3.0196 |
2.0808 |
3.1560 |
|
Maximum atom distance is 4.0602Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
119.089 |
|
C2 |
C1 |
Cl3 |
120.526 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
128.202 |
|
C2 |
C1 |
H5 |
125.000 |
|
Cl3 |
C1 |
H5 |
114.474 |
|
F4 |
C2 |
H6 |
112.709 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.