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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
B1B95/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4777 |
0.0000 |
|
0.0076 |
0.4776 |
0.0000 |
| C2 |
1.0180 |
-0.3706 |
0.0000 |
|
1.0120 |
-0.3867 |
0.0000 |
| Cl3 |
-1.6295 |
-0.0894 |
0.0000 |
|
-1.6307 |
-0.0635 |
0.0000 |
| F4 |
2.2806 |
0.0861 |
0.0000 |
|
2.2817 |
0.0500 |
0.0000 |
| H5 |
0.1220 |
1.5563 |
0.0000 |
|
0.1467 |
1.5542 |
0.0000 |
| H6 |
0.9458 |
-1.4544 |
0.0000 |
|
0.9226 |
-1.4692 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
| C1 |
|
1.3251 |
1.7253 |
2.3140 |
1.0855 |
2.1512 |
| C2 |
1.3251 |
| 2.6624 |
1.3427 |
2.1250 |
1.0862 |
| Cl3 |
1.7253 |
2.6624 |
| 3.9140 |
2.4034 |
2.9147 |
| F4 |
2.3140 |
1.3427 |
3.9140 |
| 2.6117 |
2.0384 |
| H5 |
1.0855 |
2.1250 |
2.4034 |
2.6117 |
| 3.1214 |
| H6 |
2.1512 |
1.0862 |
2.9147 |
2.0384 |
3.1214 |
|
Maximum atom distance is 3.9140Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
120.308 |
|
C2 |
C1 |
Cl3 |
121.007 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
125.994 |
|
C2 |
C1 |
H5 |
123.349 |
|
Cl3 |
C1 |
H5 |
115.644 |
|
F4 |
C2 |
H6 |
113.698 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.