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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
M06-2X/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4763 |
0.0000 |
|
-0.0365 |
-0.4749 |
0.0000 |
| C2 |
1.0248 |
-0.3610 |
0.0000 |
|
-0.9941 |
0.4384 |
0.0000 |
| Cl3 |
-1.6302 |
-0.1018 |
0.0000 |
|
1.6332 |
-0.0234 |
0.0000 |
| F4 |
2.2767 |
0.1034 |
0.0000 |
|
-2.2779 |
0.0713 |
0.0000 |
| H5 |
0.1212 |
1.5512 |
0.0000 |
|
-0.2397 |
-1.5374 |
0.0000 |
| H6 |
0.9527 |
-1.4430 |
0.0000 |
|
-0.8393 |
1.5118 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
| C1 |
|
1.3233 |
1.7296 |
2.3070 |
1.0818 |
2.1427 |
| C2 |
1.3233 |
| 2.6675 |
1.3353 |
2.1149 |
1.0844 |
| Cl3 |
1.7296 |
2.6675 |
| 3.9122 |
2.4083 |
2.9103 |
| F4 |
2.3070 |
1.3353 |
3.9122 |
| 2.5966 |
2.0358 |
| H5 |
1.0818 |
2.1149 |
2.4083 |
2.5966 |
| 3.1076 |
| H6 |
2.1427 |
1.0844 |
2.9103 |
2.0358 |
3.1076 |
|
Maximum atom distance is 3.9122Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
120.398 |
|
C2 |
C1 |
Cl3 |
121.225 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
125.437 |
|
C2 |
C1 |
H5 |
122.815 |
|
Cl3 |
C1 |
H5 |
115.959 |
|
F4 |
C2 |
H6 |
114.164 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.