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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
B3PW91/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6919 |
-0.6551 |
0.0000 |
|
-0.9344 |
-0.1865 |
0.0000 |
| C2 |
0.0000 |
0.4787 |
0.0000 |
|
0.2547 |
0.4053 |
0.0000 |
| F3 |
-1.9991 |
-0.6970 |
0.0000 |
|
-2.0634 |
0.4736 |
0.0000 |
| F4 |
-0.1477 |
-1.8417 |
0.0000 |
|
-1.1050 |
-1.4808 |
0.0000 |
| F5 |
-0.6139 |
1.6481 |
0.0000 |
|
0.3572 |
1.7221 |
0.0000 |
| Cl6 |
1.7057 |
0.5337 |
0.0000 |
|
1.7282 |
-0.4557 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
Cl6 |
| C1 |
|
1.3283 |
1.3078 |
1.3055 |
2.3046 |
2.6762 |
| C2 |
1.3283 |
| 2.3192 |
2.3252 |
1.3207 |
1.7066 |
| F3 |
1.3078 |
2.3192 |
| 2.1767 |
2.7237 |
3.9039 |
| F4 |
1.3055 |
2.3252 |
2.1767 |
| 3.5209 |
3.0130 |
| F5 |
2.3046 |
1.3207 |
2.7237 |
3.5209 |
| 2.5735 |
| Cl6 |
2.6762 |
1.7066 |
3.9039 |
3.0130 |
2.5735 |
|
Maximum atom distance is 3.9039Å
between atoms F3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F5 |
120.908 |
|
C1 |
C2 |
Cl6 |
123.240 |
|
C2 |
C1 |
F3 |
123.230 |
|
C2 |
C1 |
F4 |
123.969 |
|
F3 |
C1 |
F4 |
112.801 |
|
F5 |
C2 |
Cl6 |
115.852 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.