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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 CHFCHClz ((Z)-1-Chloro-2-fluoroethene)
1A' CS
1910171554
InChI=1S/C2H2ClF/c3-1-2-4/h1-2H/b2-1- INChIKey=MTKHTBWXSHYCGS-UPHRSURJSA-N
B3LYP/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8646 |
0.0000 |
|
0.0756 |
-0.8613 |
0.0000 |
| C2 |
1.2477 |
0.4289 |
0.0000 |
|
-1.2054 |
-0.5363 |
0.0000 |
| Cl3 |
-1.3835 |
-0.1734 |
0.0000 |
|
1.3631 |
0.2937 |
0.0000 |
| F4 |
1.5712 |
-0.8690 |
0.0000 |
|
-1.6412 |
0.7283 |
0.0000 |
| H5 |
-0.2123 |
1.9209 |
0.0000 |
|
0.3794 |
-1.8950 |
0.0000 |
| H6 |
2.1048 |
1.0870 |
0.0000 |
|
-2.0017 |
-1.2668 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
| C1 |
|
1.3216 |
1.7296 |
2.3397 |
1.0774 |
2.1165 |
| C2 |
1.3216 |
| 2.6993 |
1.3376 |
2.0875 |
1.0806 |
| Cl3 |
1.7296 |
2.6993 |
| 3.0355 |
2.3996 |
3.7090 |
| F4 |
2.3397 |
1.3376 |
3.0355 |
| 3.3113 |
2.0274 |
| H5 |
1.0774 |
2.0875 |
2.3996 |
3.3113 |
| 2.4626 |
| H6 |
2.1165 |
1.0806 |
3.7090 |
2.0274 |
2.4626 |
|
Maximum atom distance is 3.7090Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
123.245 |
|
C2 |
C1 |
Cl3 |
123.873 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
123.235 |
|
C2 |
C1 |
H5 |
120.612 |
|
Cl3 |
C1 |
H5 |
115.516 |
|
F4 |
C2 |
H6 |
113.520 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.