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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
B3LYP/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4882 |
0.0000 |
|
-0.0150 |
-0.4880 |
0.0000 |
| C2 |
1.0544 |
-0.3337 |
0.0000 |
|
-1.0436 |
0.3660 |
0.0000 |
| Cl3 |
-1.6797 |
-0.1687 |
0.0000 |
|
1.6841 |
0.1169 |
0.0000 |
| F4 |
2.3475 |
0.1989 |
0.0000 |
|
-2.3525 |
-0.1265 |
0.0000 |
| H5 |
0.0586 |
1.5685 |
0.0000 |
|
-0.1068 |
-1.5659 |
0.0000 |
| H6 |
1.0418 |
-1.4180 |
0.0000 |
|
-0.9976 |
1.4494 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
| C1 |
|
1.3369 |
1.8036 |
2.3653 |
1.0818 |
2.1723 |
| C2 |
1.3369 |
| 2.7391 |
1.3985 |
2.1471 |
1.0844 |
| Cl3 |
1.8036 |
2.7391 |
| 4.0440 |
2.4575 |
2.9945 |
| F4 |
2.3653 |
1.3985 |
4.0440 |
| 2.6674 |
2.0783 |
| H5 |
1.0818 |
2.1471 |
2.4575 |
2.6674 |
| 3.1442 |
| H6 |
2.1723 |
1.0844 |
2.9945 |
2.0783 |
3.1442 |
|
Maximum atom distance is 4.0440Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
119.679 |
|
C2 |
C1 |
Cl3 |
120.704 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
127.268 |
|
C2 |
C1 |
H5 |
124.834 |
|
Cl3 |
C1 |
H5 |
114.462 |
|
F4 |
C2 |
H6 |
113.053 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.