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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 C2ClF3 (Ethene, chlorotrifluoro-)
1A' CS
1910171554
InChI=1S/C2ClF3/c3-1(4)2(5)6 INChIKey=UUAGAQFQZIEFAH-UHFFFAOYSA-N
TPSSh/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6871 |
-0.6647 |
0.0000 |
|
0.9090 |
0.2960 |
0.0000 |
C2 |
0.0000 |
0.4731 |
0.0000 |
|
-0.2075 |
-0.4252 |
0.0000 |
F3 |
-2.0065 |
-0.7148 |
0.0000 |
|
2.1167 |
-0.2378 |
0.0000 |
F4 |
-0.1334 |
-1.8618 |
0.0000 |
|
0.9366 |
1.6146 |
0.0000 |
F5 |
-0.6339 |
1.6488 |
0.0000 |
|
-0.1536 |
-1.7597 |
0.0000 |
Cl6 |
1.7110 |
0.5588 |
0.0000 |
|
-1.7827 |
0.2483 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
F5 |
Cl6 |
C1 |
|
1.3292 |
1.3204 |
1.3189 |
2.3141 |
2.6922 |
C2 |
1.3292 |
| 2.3318 |
2.3387 |
1.3357 |
1.7131 |
F3 |
1.3204 |
2.3318 |
| 2.1964 |
2.7332 |
3.9296 |
F4 |
1.3189 |
2.3387 |
2.1964 |
| 3.5461 |
3.0432 |
F5 |
2.3141 |
1.3357 |
2.7332 |
3.5461 |
| 2.5858 |
Cl6 |
2.6922 |
1.7131 |
3.9296 |
3.0432 |
2.5858 |
|
Maximum atom distance is 3.9296Å
between atoms F3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F5 |
120.543 |
|
C1 |
C2 |
Cl6 |
123.993 |
C2 |
C1 |
F3 |
123.299 |
|
C2 |
C1 |
F4 |
124.053 |
F3 |
C1 |
F4 |
112.648 |
|
F5 |
C2 |
Cl6 |
115.465 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.