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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
BLYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7831 |
-0.5591 |
0.0000 |
|
0.9603 |
0.0614 |
0.0000 |
| C2 |
0.0000 |
0.5200 |
0.0000 |
|
-0.2745 |
-0.4417 |
0.0000 |
| F3 |
-2.1461 |
-0.4965 |
0.0000 |
|
2.0847 |
-0.7113 |
0.0000 |
| F4 |
-0.3106 |
-1.8323 |
0.0000 |
|
1.2311 |
1.3922 |
0.0000 |
| F5 |
-0.4519 |
1.8054 |
0.0000 |
|
-0.5693 |
-1.7719 |
0.0000 |
| Cl6 |
1.8162 |
0.2909 |
0.0000 |
|
-1.6961 |
0.7118 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
Cl6 |
| C1 |
|
1.3334 |
1.3644 |
1.3580 |
2.3876 |
2.7348 |
| C2 |
1.3334 |
| 2.3746 |
2.3728 |
1.3625 |
1.8306 |
| F3 |
1.3644 |
2.3746 |
| 2.2701 |
2.8581 |
4.0398 |
| F4 |
1.3580 |
2.3728 |
2.2701 |
| 3.6405 |
3.0052 |
| F5 |
2.3876 |
1.3625 |
2.8581 |
3.6405 |
| 2.7273 |
| Cl6 |
2.7348 |
1.8306 |
4.0398 |
3.0052 |
2.7273 |
|
Maximum atom distance is 4.0398Å
between atoms F3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F5 |
124.662 |
|
C1 |
C2 |
Cl6 |
118.777 |
|
C2 |
C1 |
F3 |
123.336 |
|
C2 |
C1 |
F4 |
123.672 |
|
F3 |
C1 |
F4 |
112.992 |
|
F5 |
C2 |
Cl6 |
116.561 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.