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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
MP4/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6759 |
-0.6760 |
0.0000 |
|
-0.9377 |
-0.1857 |
0.0000 |
| C2 |
0.0000 |
0.4745 |
0.0000 |
|
0.2640 |
0.3943 |
0.0000 |
| F3 |
-1.9896 |
-0.7438 |
0.0000 |
|
-2.0671 |
0.4889 |
0.0000 |
| F4 |
-0.1068 |
-1.8611 |
0.0000 |
|
-1.1242 |
-1.4871 |
0.0000 |
| F5 |
-0.6577 |
1.6345 |
0.0000 |
|
0.3628 |
1.7241 |
0.0000 |
| Cl6 |
1.6966 |
0.5848 |
0.0000 |
|
1.7352 |
-0.4579 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
Cl6 |
| C1 |
|
1.3343 |
1.3155 |
1.3147 |
2.3106 |
2.6867 |
| C2 |
1.3343 |
| 2.3330 |
2.3380 |
1.3335 |
1.7002 |
| F3 |
1.3155 |
2.3330 |
| 2.1894 |
2.7259 |
3.9184 |
| F4 |
1.3147 |
2.3380 |
2.1894 |
| 3.5388 |
3.0389 |
| F5 |
2.3106 |
1.3335 |
2.7259 |
3.5388 |
| 2.5778 |
| Cl6 |
2.6867 |
1.7002 |
3.9184 |
3.0389 |
2.5778 |
|
Maximum atom distance is 3.9184Å
between atoms F3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F5 |
120.014 |
|
C1 |
C2 |
Cl6 |
124.154 |
|
C2 |
C1 |
F3 |
123.389 |
|
C2 |
C1 |
F4 |
123.918 |
|
F3 |
C1 |
F4 |
112.693 |
|
F5 |
C2 |
Cl6 |
115.832 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.