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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
MP3/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6664 |
0.4035 |
|
0.4035 |
0.0000 |
0.6664 |
| C2 |
0.0000 |
-0.6664 |
0.4035 |
|
0.4035 |
0.0000 |
-0.6664 |
| F3 |
0.0000 |
1.3184 |
1.5704 |
|
1.5704 |
0.0000 |
1.3184 |
| F4 |
0.0000 |
-1.3184 |
1.5704 |
|
1.5704 |
0.0000 |
-1.3184 |
| Cl5 |
0.0000 |
1.6726 |
-0.9738 |
|
-0.9738 |
0.0000 |
1.6726 |
| Cl6 |
0.0000 |
-1.6726 |
-0.9738 |
|
-0.9738 |
0.0000 |
-1.6726 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
Cl5 |
Cl6 |
| C1 |
|
1.3329 |
1.3366 |
2.3024 |
1.7056 |
2.7144 |
| C2 |
1.3329 |
| 2.3024 |
1.3366 |
2.7144 |
1.7056 |
| F3 |
1.3366 |
2.3024 |
| 2.6368 |
2.5687 |
3.9267 |
| F4 |
2.3024 |
1.3366 |
2.6368 |
| 3.9267 |
2.5687 |
| Cl5 |
1.7056 |
2.7144 |
2.5687 |
3.9267 |
| 3.3452 |
| Cl6 |
2.7144 |
1.7056 |
3.9267 |
2.5687 |
3.3452 |
|
Maximum atom distance is 3.9267Å
between atoms F3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
119.193 |
|
C1 |
C2 |
Cl6 |
126.150 |
|
C2 |
C1 |
F3 |
119.193 |
|
C2 |
C1 |
Cl5 |
126.150 |
|
F3 |
C1 |
Cl5 |
114.658 |
|
F4 |
C2 |
Cl6 |
114.658 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.