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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
B3LYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4770 |
0.0000 |
|
0.0122 |
0.4768 |
0.0000 |
| C2 |
1.0323 |
-0.3590 |
0.0000 |
|
1.0228 |
-0.3852 |
0.0000 |
| Cl3 |
-1.6412 |
-0.1054 |
0.0000 |
|
-1.6434 |
-0.0635 |
0.0000 |
| F4 |
2.2918 |
0.1079 |
0.0000 |
|
2.2938 |
0.0494 |
0.0000 |
| H5 |
0.1107 |
1.5542 |
0.0000 |
|
0.1503 |
1.5508 |
0.0000 |
| H6 |
0.9703 |
-1.4421 |
0.0000 |
|
0.9332 |
-1.4664 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
| C1 |
|
1.3283 |
1.7415 |
2.3213 |
1.0828 |
2.1504 |
| C2 |
1.3283 |
| 2.6855 |
1.3432 |
2.1235 |
1.0849 |
| Cl3 |
1.7415 |
2.6855 |
| 3.9387 |
2.4131 |
2.9337 |
| F4 |
2.3213 |
1.3432 |
3.9387 |
| 2.6170 |
2.0368 |
| H5 |
1.0828 |
2.1235 |
2.4131 |
2.6170 |
| 3.1171 |
| H6 |
2.1504 |
1.0849 |
2.9337 |
2.0368 |
3.1171 |
|
Maximum atom distance is 3.9387Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
120.659 |
|
C2 |
C1 |
Cl3 |
121.461 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
125.726 |
|
C2 |
C1 |
H5 |
123.133 |
|
Cl3 |
C1 |
H5 |
115.406 |
|
F4 |
C2 |
H6 |
113.615 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.