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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
BLYP/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4785 |
0.0000 |
|
-0.0167 |
-0.4782 |
0.0000 |
| C2 |
1.0411 |
-0.3524 |
0.0000 |
|
-1.0281 |
0.3886 |
0.0000 |
| Cl3 |
-1.6572 |
-0.1265 |
0.0000 |
|
1.6606 |
0.0685 |
0.0000 |
| F4 |
2.3143 |
0.1415 |
0.0000 |
|
-2.3179 |
-0.0605 |
0.0000 |
| H5 |
0.0933 |
1.5602 |
0.0000 |
|
-0.1478 |
-1.5560 |
0.0000 |
| H6 |
1.0042 |
-1.4393 |
0.0000 |
|
-0.9532 |
1.4736 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
| C1 |
|
1.3320 |
1.7642 |
2.3387 |
1.0858 |
2.1648 |
| C2 |
1.3320 |
| 2.7077 |
1.3657 |
2.1346 |
1.0875 |
| Cl3 |
1.7642 |
2.7077 |
| 3.9806 |
2.4309 |
2.9676 |
| F4 |
2.3387 |
1.3657 |
3.9806 |
| 2.6355 |
2.0532 |
| H5 |
1.0858 |
2.1346 |
2.4309 |
2.6355 |
| 3.1348 |
| H6 |
2.1648 |
1.0875 |
2.9676 |
2.0532 |
3.1348 |
|
Maximum atom distance is 3.9806Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
120.207 |
|
C2 |
C1 |
Cl3 |
121.353 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
126.647 |
|
C2 |
C1 |
H5 |
123.665 |
|
Cl3 |
C1 |
H5 |
114.982 |
|
F4 |
C2 |
H6 |
113.146 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.