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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
mPW1PW91/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4720 |
0.0000 |
|
-0.0080 |
-0.4719 |
0.0000 |
| C2 |
1.0245 |
-0.3625 |
0.0000 |
|
-1.0182 |
0.3798 |
0.0000 |
| Cl3 |
-1.6307 |
-0.0938 |
0.0000 |
|
1.6320 |
0.0661 |
0.0000 |
| F4 |
2.2778 |
0.0927 |
0.0000 |
|
-2.2791 |
-0.0539 |
0.0000 |
| H5 |
0.1161 |
1.5462 |
0.0000 |
|
-0.1424 |
-1.5440 |
0.0000 |
| H6 |
0.9580 |
-1.4429 |
0.0000 |
|
-0.9333 |
1.4590 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
| C1 |
|
1.3213 |
1.7261 |
2.3092 |
1.0805 |
2.1412 |
| C2 |
1.3213 |
| 2.6687 |
1.3334 |
2.1138 |
1.0825 |
| Cl3 |
1.7261 |
2.6687 |
| 3.9129 |
2.3961 |
2.9191 |
| F4 |
2.3092 |
1.3334 |
3.9129 |
| 2.6049 |
2.0248 |
| H5 |
1.0805 |
2.1138 |
2.3961 |
2.6049 |
| 3.1054 |
| H6 |
2.1412 |
1.0825 |
2.9191 |
2.0248 |
3.1054 |
|
Maximum atom distance is 3.9129Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
120.877 |
|
C2 |
C1 |
Cl3 |
121.701 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
125.641 |
|
C2 |
C1 |
H5 |
122.993 |
|
Cl3 |
C1 |
H5 |
115.307 |
|
F4 |
C2 |
H6 |
113.482 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.