|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
HSEh1PBE/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4749 |
0.0000 |
|
-0.0346 |
-0.4737 |
0.0000 |
| C2 |
1.0234 |
-0.3684 |
0.0000 |
|
-0.9938 |
0.4421 |
0.0000 |
| Cl3 |
-1.6306 |
-0.0881 |
0.0000 |
|
1.6326 |
-0.0311 |
0.0000 |
| F4 |
2.2789 |
0.0843 |
0.0000 |
|
-2.2790 |
0.0822 |
0.0000 |
| H5 |
0.1243 |
1.5505 |
0.0000 |
|
-0.2371 |
-1.5373 |
0.0000 |
| H6 |
0.9446 |
-1.4504 |
0.0000 |
|
-0.8362 |
1.5155 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
| C1 |
|
1.3260 |
1.7250 |
2.3122 |
1.0827 |
2.1446 |
| C2 |
1.3260 |
| 2.6687 |
1.3347 |
2.1190 |
1.0849 |
| Cl3 |
1.7250 |
2.6687 |
| 3.9133 |
2.4009 |
2.9133 |
| F4 |
2.3122 |
1.3347 |
3.9133 |
| 2.6061 |
2.0337 |
| H5 |
1.0827 |
2.1190 |
2.4009 |
2.6061 |
| 3.1110 |
| H6 |
2.1446 |
1.0849 |
2.9133 |
2.0337 |
3.1110 |
|
Maximum atom distance is 3.9133Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
120.684 |
|
C2 |
C1 |
Cl3 |
121.460 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
125.326 |
|
C2 |
C1 |
H5 |
122.896 |
|
Cl3 |
C1 |
H5 |
115.644 |
|
F4 |
C2 |
H6 |
113.990 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.