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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
MP2=FULL/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4885 |
0.0000 |
|
-0.0026 |
-0.4885 |
0.0000 |
| C2 |
1.0611 |
-0.3274 |
0.0000 |
|
-1.0594 |
0.3329 |
0.0000 |
| Cl3 |
-1.6891 |
-0.1848 |
0.0000 |
|
1.6900 |
0.1760 |
0.0000 |
| F4 |
2.3592 |
0.2241 |
0.0000 |
|
-2.3603 |
-0.2117 |
0.0000 |
| H5 |
0.0546 |
1.5694 |
0.0000 |
|
-0.0628 |
-1.5690 |
0.0000 |
| H6 |
1.0607 |
-1.4109 |
0.0000 |
|
-1.0533 |
1.4164 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
| C1 |
|
1.3385 |
1.8183 |
2.3739 |
1.0822 |
2.1755 |
| C2 |
1.3385 |
| 2.7538 |
1.4103 |
2.1472 |
1.0835 |
| Cl3 |
1.8183 |
2.7538 |
| 4.0688 |
2.4733 |
3.0107 |
| F4 |
2.3739 |
1.4103 |
4.0688 |
| 2.6685 |
2.0878 |
| H5 |
1.0822 |
2.1472 |
2.4733 |
2.6685 |
| 3.1455 |
| H6 |
2.1755 |
1.0835 |
3.0107 |
2.0878 |
3.1455 |
|
Maximum atom distance is 4.0688Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
119.426 |
|
C2 |
C1 |
Cl3 |
120.708 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
127.538 |
|
C2 |
C1 |
H5 |
124.667 |
|
Cl3 |
C1 |
H5 |
114.625 |
|
F4 |
C2 |
H6 |
113.036 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.