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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
PBEPBE/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4802 |
0.0000 |
|
0.0060 |
0.4802 |
0.0000 |
| C2 |
1.0264 |
-0.3812 |
0.0000 |
|
1.0215 |
-0.3940 |
0.0000 |
| Cl3 |
-1.6468 |
-0.0840 |
0.0000 |
|
-1.6478 |
-0.0633 |
0.0000 |
| F4 |
2.3063 |
0.0822 |
0.0000 |
|
2.3071 |
0.0532 |
0.0000 |
| H5 |
0.1237 |
1.5693 |
0.0000 |
|
0.1434 |
1.5676 |
0.0000 |
| H6 |
0.9575 |
-1.4760 |
0.0000 |
|
0.9389 |
-1.4879 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
| C1 |
|
1.3399 |
1.7408 |
2.3404 |
1.0961 |
2.1779 |
| C2 |
1.3399 |
| 2.6897 |
1.3612 |
2.1492 |
1.0970 |
| Cl3 |
1.7408 |
2.6897 |
| 3.9566 |
2.4224 |
2.9530 |
| F4 |
2.3404 |
1.3612 |
3.9566 |
| 2.6410 |
2.0609 |
| H5 |
1.0961 |
2.1492 |
2.4224 |
2.6410 |
| 3.1573 |
| H6 |
2.1779 |
1.0970 |
2.9530 |
2.0609 |
3.1573 |
|
Maximum atom distance is 3.9566Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
120.095 |
|
C2 |
C1 |
Cl3 |
121.086 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
126.401 |
|
C2 |
C1 |
H5 |
123.522 |
|
Cl3 |
C1 |
H5 |
115.392 |
|
F4 |
C2 |
H6 |
113.505 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.