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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
HF/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4747 |
0.0000 |
|
-0.0208 |
-0.4743 |
0.0000 |
| C2 |
1.0307 |
-0.3240 |
0.0000 |
|
-1.0155 |
0.3689 |
0.0000 |
| Cl3 |
-1.6229 |
-0.1468 |
0.0000 |
|
1.6278 |
0.0754 |
0.0000 |
| F4 |
2.2588 |
0.1605 |
0.0000 |
|
-2.2637 |
-0.0612 |
0.0000 |
| H5 |
0.0820 |
1.5414 |
0.0000 |
|
-0.1496 |
-1.5363 |
0.0000 |
| H6 |
0.9938 |
-1.3943 |
0.0000 |
|
-0.9317 |
1.4365 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
| C1 |
|
1.3040 |
1.7379 |
2.2806 |
1.0698 |
2.1168 |
| C2 |
1.3040 |
| 2.6595 |
1.3202 |
2.0928 |
1.0709 |
| Cl3 |
1.7379 |
2.6595 |
| 3.8939 |
2.3993 |
2.8989 |
| F4 |
2.2806 |
1.3202 |
3.8939 |
| 2.5779 |
2.0044 |
| H5 |
1.0698 |
2.0928 |
2.3993 |
2.5779 |
| 3.0740 |
| H6 |
2.1168 |
1.0709 |
2.8989 |
2.0044 |
3.0740 |
|
Maximum atom distance is 3.8939Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
120.696 |
|
C2 |
C1 |
Cl3 |
121.269 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
125.801 |
|
C2 |
C1 |
H5 |
123.378 |
|
Cl3 |
C1 |
H5 |
115.353 |
|
F4 |
C2 |
H6 |
113.503 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.