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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
B97D3/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6848 |
-0.6775 |
0.0000 |
|
-0.9451 |
-0.1866 |
0.0000 |
| C2 |
0.0000 |
0.4762 |
0.0000 |
|
0.2630 |
0.3969 |
0.0000 |
| F3 |
-2.0163 |
-0.7386 |
0.0000 |
|
-2.0887 |
0.4980 |
0.0000 |
| F4 |
-0.1184 |
-1.8820 |
0.0000 |
|
-1.1382 |
-1.5034 |
0.0000 |
| F5 |
-0.6519 |
1.6552 |
0.0000 |
|
0.3708 |
1.7398 |
0.0000 |
| Cl6 |
1.7169 |
0.5822 |
0.0000 |
|
1.7528 |
-0.4630 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
Cl6 |
| C1 |
|
1.3416 |
1.3329 |
1.3310 |
2.3329 |
2.7120 |
| C2 |
1.3416 |
| 2.3539 |
2.3611 |
1.3472 |
1.7202 |
| F3 |
1.3329 |
2.3539 |
| 2.2157 |
2.7553 |
3.9599 |
| F4 |
1.3310 |
2.3611 |
2.2157 |
| 3.5771 |
3.0725 |
| F5 |
2.3329 |
1.3472 |
2.7553 |
3.5771 |
| 2.6004 |
| Cl6 |
2.7120 |
1.7202 |
3.9599 |
3.0725 |
2.6004 |
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Maximum atom distance is 3.9599Å
between atoms F3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F5 |
120.371 |
|
C1 |
C2 |
Cl6 |
124.224 |
|
C2 |
C1 |
F3 |
123.317 |
|
C2 |
C1 |
F4 |
124.124 |
|
F3 |
C1 |
F4 |
112.560 |
|
F5 |
C2 |
Cl6 |
115.404 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.