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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
B3LYP/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8883 |
0.0000 |
|
-0.0862 |
0.8841 |
0.0000 |
| C2 |
1.2757 |
0.4190 |
0.0000 |
|
1.2290 |
0.5409 |
0.0000 |
| Cl3 |
-1.3996 |
-0.1648 |
0.0000 |
|
-1.3770 |
-0.2998 |
0.0000 |
| F4 |
1.5771 |
-0.8969 |
0.0000 |
|
1.6567 |
-0.7396 |
0.0000 |
| H5 |
-0.2107 |
1.9585 |
0.0000 |
|
-0.3998 |
1.9288 |
0.0000 |
| H6 |
2.1563 |
1.0704 |
0.0000 |
|
2.0422 |
1.2746 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
| C1 |
|
1.3592 |
1.7516 |
2.3821 |
1.0907 |
2.1640 |
| C2 |
1.3592 |
| 2.7382 |
1.3500 |
2.1399 |
1.0954 |
| Cl3 |
1.7516 |
2.7382 |
| 3.0654 |
2.4335 |
3.7643 |
| F4 |
2.3821 |
1.3500 |
3.0654 |
| 3.3688 |
2.0507 |
| H5 |
1.0907 |
2.1399 |
2.4335 |
3.3688 |
| 2.5281 |
| H6 |
2.1640 |
1.0954 |
3.7643 |
2.0507 |
2.5281 |
|
Maximum atom distance is 3.7643Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
123.101 |
|
C2 |
C1 |
Cl3 |
122.844 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
123.315 |
|
C2 |
C1 |
H5 |
121.335 |
|
Cl3 |
C1 |
H5 |
115.821 |
|
F4 |
C2 |
H6 |
113.584 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.