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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
mPW1PW91/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6809 |
-0.6692 |
0.0000 |
|
0.9370 |
0.1829 |
0.0000 |
| C2 |
0.0000 |
0.4718 |
0.0000 |
|
-0.2601 |
-0.3936 |
0.0000 |
| F3 |
-1.9962 |
-0.7265 |
0.0000 |
|
2.0660 |
-0.4945 |
0.0000 |
| F4 |
-0.1251 |
-1.8608 |
0.0000 |
|
1.1303 |
1.4835 |
0.0000 |
| F5 |
-0.6411 |
1.6390 |
0.0000 |
|
-0.3688 |
-1.7209 |
0.0000 |
| Cl6 |
1.7028 |
0.5717 |
0.0000 |
|
-1.7358 |
0.4619 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
Cl6 |
| C1 |
|
1.3287 |
1.3166 |
1.3149 |
2.3085 |
2.6873 |
| C2 |
1.3287 |
| 2.3283 |
2.3360 |
1.3317 |
1.7057 |
| F3 |
1.3166 |
2.3283 |
| 2.1881 |
2.7262 |
3.9202 |
| F4 |
1.3149 |
2.3360 |
2.1881 |
| 3.5377 |
3.0427 |
| F5 |
2.3085 |
1.3317 |
2.7262 |
3.5377 |
| 2.5755 |
| Cl6 |
2.6873 |
1.7057 |
3.9202 |
3.0427 |
2.5755 |
|
Maximum atom distance is 3.9202Å
between atoms F3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F5 |
120.394 |
|
C1 |
C2 |
Cl6 |
124.184 |
|
C2 |
C1 |
F3 |
123.325 |
|
C2 |
C1 |
F4 |
124.169 |
|
F3 |
C1 |
F4 |
112.506 |
|
F5 |
C2 |
Cl6 |
115.422 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.