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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 CHFCHClz ((Z)-1-Chloro-2-fluoroethene)
1A' CS
1910171554
InChI=1S/C2H2ClF/c3-1-2-4/h1-2H/b2-1- INChIKey=MTKHTBWXSHYCGS-UPHRSURJSA-N
LSDA/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8724 |
0.0000 |
|
0.0858 |
-0.8682 |
0.0000 |
| C2 |
1.2412 |
0.4032 |
0.0000 |
|
-1.1955 |
-0.5233 |
0.0000 |
| Cl3 |
-1.3541 |
-0.1611 |
0.0000 |
|
1.3317 |
0.2935 |
0.0000 |
| F4 |
1.5172 |
-0.8791 |
0.0000 |
|
-1.5963 |
0.7257 |
0.0000 |
| H5 |
-0.2044 |
1.9435 |
0.0000 |
|
0.3946 |
-1.9140 |
0.0000 |
| H6 |
2.1230 |
1.0538 |
0.0000 |
|
-2.0091 |
-1.2575 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
| C1 |
|
1.3269 |
1.7035 |
2.3173 |
1.0904 |
2.1307 |
| C2 |
1.3269 |
| 2.6560 |
1.3117 |
2.1124 |
1.0958 |
| Cl3 |
1.7035 |
2.6560 |
| 2.9597 |
2.3982 |
3.6833 |
| F4 |
2.3173 |
1.3117 |
2.9597 |
| 3.3062 |
2.0257 |
| H5 |
1.0904 |
2.1124 |
2.3982 |
3.3062 |
| 2.4917 |
| H6 |
2.1307 |
1.0958 |
3.6833 |
2.0257 |
2.4917 |
|
Maximum atom distance is 3.6833Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
122.853 |
|
C2 |
C1 |
Cl3 |
121.940 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
122.872 |
|
C2 |
C1 |
H5 |
121.512 |
|
Cl3 |
C1 |
H5 |
116.548 |
|
F4 |
C2 |
H6 |
114.274 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.