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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 CFClCClF (trans-1,2-dichloro-1,2-difluoroethylene)
1AG C2H
1910171554
InChI=1S/C2Cl2F2/c3-1(5)2(4)6/b2-1+ INChIKey=UPVJEODAZWTJKZ-OWOJBTEDSA-N
M06-2X/aug-cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0639 |
0.6585 |
0.0000 |
|
0.6040 |
0.2698 |
0.0000 |
| C2 |
0.0639 |
-0.6585 |
0.0000 |
|
-0.6040 |
-0.2698 |
0.0000 |
| F3 |
-1.2534 |
1.2342 |
0.0000 |
|
1.6922 |
-0.4800 |
0.0000 |
| F4 |
1.2534 |
-1.2342 |
0.0000 |
|
-1.6922 |
0.4800 |
0.0000 |
| Cl5 |
1.2534 |
1.7354 |
0.0000 |
|
0.8897 |
1.9471 |
0.0000 |
| Cl6 |
-1.2534 |
-1.7354 |
0.0000 |
|
-0.8897 |
-1.9471 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
Cl5 |
Cl6 |
| C1 |
|
1.3231 |
1.3215 |
2.3059 |
1.7015 |
2.6731 |
| C2 |
1.3231 |
| 2.3059 |
1.3215 |
2.6731 |
1.7015 |
| F3 |
1.3215 |
2.3059 |
| 3.5180 |
2.5563 |
2.9696 |
| F4 |
2.3059 |
1.3215 |
3.5180 |
| 2.9696 |
2.5563 |
| Cl5 |
1.7015 |
2.6731 |
2.5563 |
2.9696 |
| 4.2814 |
| Cl6 |
2.6731 |
1.7015 |
2.9696 |
2.5563 |
4.2814 |
|
Maximum atom distance is 4.2814Å
between atoms Cl5 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
121.367 |
|
C1 |
C2 |
Cl6 |
123.731 |
|
C2 |
C1 |
F3 |
121.367 |
|
C2 |
C1 |
Cl5 |
123.731 |
|
F3 |
C1 |
Cl5 |
114.903 |
|
F4 |
C2 |
Cl6 |
114.903 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.