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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
PBEPBE/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7867 |
-0.6065 |
0.0000 |
|
-0.9724 |
-0.2032 |
0.0000 |
| C2 |
0.0000 |
0.5340 |
0.0000 |
|
0.2326 |
0.4807 |
0.0000 |
| F3 |
-2.1656 |
-0.5538 |
0.0000 |
|
-2.1906 |
0.4449 |
0.0000 |
| F4 |
-0.2802 |
-1.8836 |
0.0000 |
|
-1.0727 |
-1.5734 |
0.0000 |
| F5 |
-0.4778 |
1.8121 |
0.0000 |
|
0.3593 |
1.8393 |
0.0000 |
| Cl6 |
1.8254 |
0.3566 |
0.0000 |
|
1.7985 |
-0.4742 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
Cl6 |
| C1 |
|
1.3855 |
1.3798 |
1.3739 |
2.4383 |
2.7840 |
| C2 |
1.3855 |
| 2.4234 |
2.4337 |
1.3645 |
1.8340 |
| F3 |
1.3798 |
2.4234 |
| 2.3072 |
2.9062 |
4.0935 |
| F4 |
1.3739 |
2.4337 |
2.3072 |
| 3.7010 |
3.0744 |
| F5 |
2.4383 |
1.3645 |
2.9062 |
3.7010 |
| 2.7246 |
| Cl6 |
2.7840 |
1.8340 |
4.0935 |
3.0744 |
2.7246 |
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Maximum atom distance is 4.0935Å
between atoms F3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F5 |
124.905 |
|
C1 |
C2 |
Cl6 |
119.049 |
|
C2 |
C1 |
F3 |
122.411 |
|
C2 |
C1 |
F4 |
123.763 |
|
F3 |
C1 |
F4 |
113.825 |
|
F5 |
C2 |
Cl6 |
116.046 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.