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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
MP2/CEP-121G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4901 |
0.0000 |
|
-0.0292 |
-0.4893 |
0.0000 |
C2 |
1.0217 |
-0.3815 |
0.0000 |
|
-0.9971 |
0.4418 |
0.0000 |
Cl3 |
-1.6435 |
-0.0866 |
0.0000 |
|
1.6458 |
-0.0116 |
0.0000 |
F4 |
2.3028 |
0.0799 |
0.0000 |
|
-2.3035 |
0.0576 |
0.0000 |
H5 |
0.1339 |
1.5660 |
0.0000 |
|
-0.2270 |
-1.5552 |
0.0000 |
H6 |
0.9504 |
-1.4644 |
0.0000 |
|
-0.8614 |
1.5184 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
C1 |
|
1.3430 |
1.7418 |
2.3391 |
1.0841 |
2.1733 |
C2 |
1.3430 |
| 2.6815 |
1.3617 |
2.1403 |
1.0852 |
Cl3 |
1.7418 |
2.6815 |
| 3.9499 |
2.4269 |
2.9371 |
F4 |
2.3391 |
1.3617 |
3.9499 |
| 2.6293 |
2.0527 |
H5 |
1.0841 |
2.1403 |
2.4269 |
2.6293 |
| 3.1384 |
H6 |
2.1733 |
1.0852 |
2.9371 |
2.0527 |
3.1384 |
|
Maximum atom distance is 3.9499Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
119.724 |
|
C2 |
C1 |
Cl3 |
120.195 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
126.700 |
|
C2 |
C1 |
H5 |
123.377 |
Cl3 |
C1 |
H5 |
116.428 |
|
F4 |
C2 |
H6 |
113.576 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.