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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
MP3/6-31G*
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 |
|
0.0803 |
-0.8687 |
0.0000 |
| C2 |
1.2502 |
0.4251 |
0.0000 |
|
-1.2057 |
-0.5384 |
0.0000 |
| Cl3 |
-1.3754 |
-0.1673 |
0.0000 |
|
1.3542 |
0.2932 |
0.0000 |
| F4 |
1.5525 |
-0.8828 |
0.0000 |
|
-1.6272 |
0.7362 |
0.0000 |
| H5 |
-0.2109 |
1.9327 |
0.0000 |
|
0.3879 |
-1.9051 |
0.0000 |
| H6 |
2.1196 |
1.0715 |
0.0000 |
|
-2.0120 |
-1.2621 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
| C1 |
|
1.3278 |
1.7242 |
2.3433 |
1.0811 |
2.1290 |
| C2 |
1.3278 |
| 2.6916 |
1.3425 |
2.0994 |
1.0834 |
| Cl3 |
1.7242 |
2.6916 |
| 3.0141 |
2.4013 |
3.7081 |
| F4 |
2.3433 |
1.3425 |
3.0141 |
| 3.3222 |
2.0350 |
| H5 |
1.0811 |
2.0994 |
2.4013 |
3.3222 |
| 2.4846 |
| H6 |
2.1290 |
1.0834 |
3.7081 |
2.0350 |
2.4846 |
|
Maximum atom distance is 3.7081Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
122.702 |
|
C2 |
C1 |
Cl3 |
123.229 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
123.685 |
|
C2 |
C1 |
H5 |
120.937 |
|
Cl3 |
C1 |
H5 |
115.834 |
|
F4 |
C2 |
H6 |
113.613 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.