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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/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4779 |
0.0000 |
|
-0.0041 |
-0.4779 |
0.0000 |
| C2 |
1.0230 |
-0.3749 |
0.0000 |
|
-1.0198 |
0.3836 |
0.0000 |
| Cl3 |
-1.6385 |
-0.0826 |
0.0000 |
|
1.6391 |
0.0686 |
0.0000 |
| F4 |
2.2940 |
0.0766 |
0.0000 |
|
-2.2946 |
-0.0571 |
0.0000 |
| H5 |
0.1274 |
1.5581 |
0.0000 |
|
-0.1406 |
-1.5570 |
0.0000 |
| H6 |
0.9426 |
-1.4620 |
0.0000 |
|
-0.9301 |
1.4700 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
| C1 |
|
1.3319 |
1.7317 |
2.3288 |
1.0877 |
2.1568 |
| C2 |
1.3319 |
| 2.6775 |
1.3488 |
2.1305 |
1.0901 |
| Cl3 |
1.7317 |
2.6775 |
| 3.9357 |
2.4104 |
2.9266 |
| F4 |
2.3288 |
1.3488 |
3.9357 |
| 2.6247 |
2.0479 |
| H5 |
1.0877 |
2.1305 |
2.4104 |
2.6247 |
| 3.1283 |
| H6 |
2.1568 |
1.0901 |
2.9266 |
2.0479 |
3.1283 |
|
Maximum atom distance is 3.9357Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
120.626 |
|
C2 |
C1 |
Cl3 |
121.299 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
125.585 |
|
C2 |
C1 |
H5 |
123.092 |
|
Cl3 |
C1 |
H5 |
115.609 |
|
F4 |
C2 |
H6 |
113.789 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.