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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 CFClCFCl (cis-1,2-dichloro-1,2-difluoroethylene)
1A1 C2V
1910171554
InChI=1S/C2Cl2F2/c3-1(5)2(4)6/b2-1- INChIKey=UPVJEODAZWTJKZ-UPHRSURJSA-N
PBE1PBE/6-31G*
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.6670 |
0.4118 |
|
0.4118 |
0.0000 |
0.6670 |
C2 |
0.0000 |
-0.6670 |
0.4118 |
|
0.4118 |
0.0000 |
-0.6670 |
F3 |
0.0000 |
1.3224 |
1.5634 |
|
1.5634 |
0.0000 |
1.3224 |
F4 |
0.0000 |
-1.3224 |
1.5634 |
|
1.5634 |
0.0000 |
-1.3224 |
Cl5 |
0.0000 |
1.6586 |
-0.9730 |
|
-0.9730 |
0.0000 |
1.6586 |
Cl6 |
0.0000 |
-1.6586 |
-0.9730 |
|
-0.9730 |
0.0000 |
-1.6586 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
Cl5 |
Cl6 |
C1 |
|
1.3339 |
1.3250 |
2.2987 |
1.7033 |
2.7067 |
C2 |
1.3339 |
| 2.2987 |
1.3250 |
2.7067 |
1.7033 |
F3 |
1.3250 |
2.2987 |
| 2.6449 |
2.5586 |
3.9141 |
F4 |
2.2987 |
1.3250 |
2.6449 |
| 3.9141 |
2.5586 |
Cl5 |
1.7033 |
2.7067 |
2.5586 |
3.9141 |
| 3.3172 |
Cl6 |
2.7067 |
1.7033 |
3.9141 |
2.5586 |
3.3172 |
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Maximum atom distance is 3.9141Å
between atoms F3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
119.649 |
|
C1 |
C2 |
Cl6 |
125.605 |
C2 |
C1 |
F3 |
119.649 |
|
C2 |
C1 |
Cl5 |
125.605 |
F3 |
C1 |
Cl5 |
114.746 |
|
F4 |
C2 |
Cl6 |
114.746 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.