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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/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5256 |
0.0000 |
|
0.0382 |
0.5242 |
0.0000 |
| C2 |
1.0543 |
-0.2897 |
0.0000 |
|
1.0305 |
-0.3656 |
0.0000 |
| Cl3 |
-1.6718 |
-0.1977 |
0.0000 |
|
-1.6817 |
-0.0756 |
0.0000 |
| F4 |
2.3440 |
0.1903 |
0.0000 |
|
2.3516 |
0.0194 |
0.0000 |
| H5 |
0.0268 |
1.6112 |
0.0000 |
|
0.1439 |
1.6050 |
0.0000 |
| H6 |
0.9718 |
-1.3785 |
0.0000 |
|
0.8690 |
-1.4455 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
| C1 |
|
1.3328 |
1.8216 |
2.3678 |
1.0860 |
2.1378 |
| C2 |
1.3328 |
| 2.7277 |
1.3761 |
2.1608 |
1.0920 |
| Cl3 |
1.8216 |
2.7277 |
| 4.0345 |
2.4814 |
2.8953 |
| F4 |
2.3678 |
1.3761 |
4.0345 |
| 2.7181 |
2.0843 |
| H5 |
1.0860 |
2.1608 |
2.4814 |
2.7181 |
| 3.1356 |
| H6 |
2.1378 |
1.0920 |
2.8953 |
2.0843 |
3.1356 |
|
Maximum atom distance is 4.0345Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
121.873 |
|
C2 |
C1 |
Cl3 |
118.890 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
123.378 |
|
C2 |
C1 |
H5 |
126.298 |
|
Cl3 |
C1 |
H5 |
114.811 |
|
F4 |
C2 |
H6 |
114.749 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.