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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
PBEPBEultrafine/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6957 |
-0.6654 |
0.0000 |
|
-0.9441 |
-0.1883 |
0.0000 |
| C2 |
0.0000 |
0.4855 |
0.0000 |
|
0.2604 |
0.4097 |
0.0000 |
| F3 |
-2.0248 |
-0.7124 |
0.0000 |
|
-2.0910 |
0.4851 |
0.0000 |
| F4 |
-0.1377 |
-1.8699 |
0.0000 |
|
-1.1194 |
-1.5042 |
0.0000 |
| F5 |
-0.6277 |
1.6721 |
0.0000 |
|
0.3674 |
1.7479 |
0.0000 |
| Cl6 |
1.7227 |
0.5454 |
0.0000 |
|
1.7464 |
-0.4640 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
Cl6 |
| C1 |
|
1.3448 |
1.3300 |
1.3275 |
2.3385 |
2.7045 |
| C2 |
1.3448 |
| 2.3526 |
2.3594 |
1.3424 |
1.7238 |
| F3 |
1.3300 |
2.3526 |
| 2.2139 |
2.7637 |
3.9530 |
| F4 |
1.3275 |
2.3594 |
2.2139 |
| 3.5758 |
3.0487 |
| F5 |
2.3385 |
1.3424 |
2.7637 |
3.5758 |
| 2.6065 |
| Cl6 |
2.7045 |
1.7238 |
3.9530 |
3.0487 |
2.6065 |
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Maximum atom distance is 3.9530Å
between atoms F3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F5 |
120.971 |
|
C1 |
C2 |
Cl6 |
123.143 |
|
C2 |
C1 |
F3 |
123.178 |
|
C2 |
C1 |
F4 |
123.992 |
|
F3 |
C1 |
F4 |
112.830 |
|
F5 |
C2 |
Cl6 |
115.886 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.