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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
HF/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6852 |
-0.6529 |
0.0000 |
|
-0.9279 |
-0.1863 |
0.0000 |
| C2 |
0.0000 |
0.4586 |
0.0000 |
|
0.2448 |
0.3878 |
0.0000 |
| F3 |
-1.9822 |
-0.6937 |
0.0000 |
|
-2.0465 |
0.4716 |
0.0000 |
| F4 |
-0.1539 |
-1.8360 |
0.0000 |
|
-1.1102 |
-1.4703 |
0.0000 |
| F5 |
-0.6216 |
1.6193 |
0.0000 |
|
0.3388 |
1.7011 |
0.0000 |
| Cl6 |
1.7018 |
0.5506 |
0.0000 |
|
1.7330 |
-0.4429 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
Cl6 |
| C1 |
|
1.3057 |
1.2977 |
1.2969 |
2.2731 |
2.6732 |
| C2 |
1.3057 |
| 2.2928 |
2.2997 |
1.3167 |
1.7043 |
| F3 |
1.2977 |
2.2928 |
| 2.1559 |
2.6835 |
3.8885 |
| F4 |
1.2969 |
2.2997 |
2.1559 |
| 3.4868 |
3.0231 |
| F5 |
2.2731 |
1.3167 |
2.6835 |
3.4868 |
| 2.5575 |
| Cl6 |
2.6732 |
1.7043 |
3.8885 |
3.0231 |
2.5575 |
|
Maximum atom distance is 3.8885Å
between atoms F3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F5 |
120.175 |
|
C1 |
C2 |
Cl6 |
124.746 |
|
C2 |
C1 |
F3 |
123.453 |
|
C2 |
C1 |
F4 |
124.163 |
|
F3 |
C1 |
F4 |
112.384 |
|
F5 |
C2 |
Cl6 |
115.078 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.