|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CHFCHClz ((Z)-1-Chloro-2-fluoroethene)
1A' CS
1910171554
InChI=1S/C2H2ClF/c3-1-2-4/h1-2H/b2-1- INChIKey=MTKHTBWXSHYCGS-UPHRSURJSA-N
MP2/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8667 |
0.0000 |
|
-0.0859 |
0.8624 |
0.0000 |
| C2 |
1.2488 |
0.4122 |
0.0000 |
|
1.2018 |
0.5339 |
0.0000 |
| Cl3 |
-1.3748 |
-0.1593 |
0.0000 |
|
-1.3523 |
-0.2948 |
0.0000 |
| F4 |
1.5512 |
-0.8844 |
0.0000 |
|
1.6313 |
-0.7262 |
0.0000 |
| H5 |
-0.1879 |
1.9268 |
0.0000 |
|
-0.3780 |
1.8987 |
0.0000 |
| H6 |
2.1067 |
1.0667 |
0.0000 |
|
1.9906 |
1.2703 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
| C1 |
|
1.3289 |
1.7154 |
2.3393 |
1.0766 |
2.1162 |
| C2 |
1.3289 |
| 2.6851 |
1.3313 |
2.0876 |
1.0792 |
| Cl3 |
1.7154 |
2.6851 |
| 3.0146 |
2.4001 |
3.6911 |
| F4 |
2.3393 |
1.3313 |
3.0146 |
| 3.3056 |
2.0286 |
| H5 |
1.0766 |
2.0876 |
2.4001 |
3.3056 |
| 2.4506 |
| H6 |
2.1162 |
1.0792 |
3.6911 |
2.0286 |
2.4506 |
|
Maximum atom distance is 3.6911Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
123.132 |
|
C2 |
C1 |
Cl3 |
123.269 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
122.659 |
|
C2 |
C1 |
H5 |
120.053 |
|
Cl3 |
C1 |
H5 |
116.678 |
|
F4 |
C2 |
H6 |
114.209 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.