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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 CF2Cl2 (difluorodichloromethane)
1A1 C2V
1910171554
InChI=1S/CCl2F2/c2-1(3,4)5 INChIKey=PXBRQCKWGAHEHS-UHFFFAOYSA-N
B2PLYP=FULL/aug-cc-pVDZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.3350 |
|
0.0000 |
0.3350 |
0.0000 |
F2 |
0.0000 |
1.0864 |
1.1293 |
|
0.0000 |
1.1293 |
1.0864 |
F3 |
0.0000 |
-1.0864 |
1.1293 |
|
0.0000 |
1.1293 |
-1.0864 |
Cl4 |
1.4705 |
0.0000 |
-0.6570 |
|
1.4705 |
-0.6570 |
0.0000 |
Cl5 |
-1.4705 |
0.0000 |
-0.6570 |
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-1.4705 |
-0.6570 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
F3 |
Cl4 |
Cl5 |
C1 |
|
1.3458 |
1.3458 |
1.7738 |
1.7738 |
F2 |
1.3458 |
| 2.1727 |
2.5560 |
2.5560 |
F3 |
1.3458 |
2.1727 |
| 2.5560 |
2.5560 |
Cl4 |
1.7738 |
2.5560 |
2.5560 |
| 2.9410 |
Cl5 |
1.7738 |
2.5560 |
2.5560 |
2.9410 |
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Maximum atom distance is 2.9410Å
between atoms Cl4 and Cl5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
F3 |
107.656 |
|
F2 |
C1 |
Cl4 |
109.273 |
F2 |
C1 |
Cl5 |
109.273 |
|
F3 |
C1 |
Cl4 |
109.273 |
F3 |
C1 |
Cl5 |
109.273 |
|
Cl4 |
C1 |
Cl5 |
111.995 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.