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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
B3LYP/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7140 |
-0.6549 |
0.0000 |
|
-0.9498 |
-0.1916 |
0.0000 |
| C2 |
0.0000 |
0.4757 |
0.0000 |
|
0.2458 |
0.4072 |
0.0000 |
| F3 |
-2.0800 |
-0.6914 |
0.0000 |
|
-2.1380 |
0.4832 |
0.0000 |
| F4 |
-0.1666 |
-1.9060 |
0.0000 |
|
-1.1277 |
-1.5456 |
0.0000 |
| F5 |
-0.6231 |
1.7053 |
0.0000 |
|
0.3480 |
1.7819 |
0.0000 |
| Cl6 |
1.7712 |
0.5356 |
0.0000 |
|
1.7931 |
-0.4570 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
Cl6 |
| C1 |
|
1.3372 |
1.3665 |
1.3656 |
2.3620 |
2.7557 |
| C2 |
1.3372 |
| 2.3851 |
2.3875 |
1.3785 |
1.7723 |
| F3 |
1.3665 |
2.3851 |
| 2.2664 |
2.8048 |
4.0420 |
| F4 |
1.3656 |
2.3875 |
2.2664 |
| 3.6400 |
3.1171 |
| F5 |
2.3620 |
1.3785 |
2.8048 |
3.6400 |
| 2.6648 |
| Cl6 |
2.7557 |
1.7723 |
4.0420 |
3.1171 |
2.6648 |
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Maximum atom distance is 4.0420Å
between atoms F3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F5 |
120.854 |
|
C1 |
C2 |
Cl6 |
124.212 |
|
C2 |
C1 |
F3 |
123.804 |
|
C2 |
C1 |
F4 |
124.090 |
|
F3 |
C1 |
F4 |
112.106 |
|
F5 |
C2 |
Cl6 |
114.934 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.