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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/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4827 |
0.0000 |
|
0.0040 |
0.4827 |
0.0000 |
| C2 |
1.0274 |
-0.3724 |
0.0000 |
|
1.0242 |
-0.3810 |
0.0000 |
| Cl3 |
-1.6378 |
-0.0798 |
0.0000 |
|
-1.6384 |
-0.0661 |
0.0000 |
| F4 |
2.2910 |
0.0657 |
0.0000 |
|
2.2914 |
0.0465 |
0.0000 |
| H5 |
0.1230 |
1.5658 |
0.0000 |
|
0.1361 |
1.5647 |
0.0000 |
| H6 |
0.9363 |
-1.4622 |
0.0000 |
|
0.9240 |
-1.4700 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
| C1 |
|
1.3367 |
1.7317 |
2.3286 |
1.0900 |
2.1586 |
| C2 |
1.3367 |
| 2.6812 |
1.3374 |
2.1388 |
1.0936 |
| Cl3 |
1.7317 |
2.6812 |
| 3.9315 |
2.4101 |
2.9218 |
| F4 |
2.3286 |
1.3374 |
3.9315 |
| 2.6363 |
2.0420 |
| H5 |
1.0900 |
2.1388 |
2.4101 |
2.6363 |
| 3.1353 |
| H6 |
2.1586 |
1.0936 |
2.9218 |
2.0420 |
3.1353 |
|
Maximum atom distance is 3.9315Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
121.106 |
|
C2 |
C1 |
Cl3 |
121.271 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
124.995 |
|
C2 |
C1 |
H5 |
123.291 |
|
Cl3 |
C1 |
H5 |
115.438 |
|
F4 |
C2 |
H6 |
113.899 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.