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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
HF/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7051 |
-0.6430 |
0.0000 |
|
-0.9346 |
-0.1927 |
0.0000 |
| C2 |
0.0000 |
0.4538 |
0.0000 |
|
0.2318 |
0.3901 |
0.0000 |
| F3 |
-2.0424 |
-0.6730 |
0.0000 |
|
-2.0996 |
0.4646 |
0.0000 |
| F4 |
-0.1741 |
-1.8708 |
0.0000 |
|
-1.1052 |
-1.5194 |
0.0000 |
| F5 |
-0.6209 |
1.6560 |
0.0000 |
|
0.3120 |
1.7409 |
0.0000 |
| Cl6 |
1.7510 |
0.5368 |
0.0000 |
|
1.7796 |
-0.4329 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
Cl6 |
| C1 |
|
1.3039 |
1.3376 |
1.3377 |
2.3006 |
2.7248 |
| C2 |
1.3039 |
| 2.3326 |
2.3311 |
1.3531 |
1.7530 |
| F3 |
1.3376 |
2.3326 |
| 2.2193 |
2.7285 |
3.9817 |
| F4 |
1.3377 |
2.3311 |
2.2193 |
| 3.5550 |
3.0827 |
| F5 |
2.3006 |
1.3531 |
2.7285 |
3.5550 |
| 2.6228 |
| Cl6 |
2.7248 |
1.7530 |
3.9817 |
3.0827 |
2.6228 |
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Maximum atom distance is 3.9817Å
between atoms F3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F5 |
119.948 |
|
C1 |
C2 |
Cl6 |
125.452 |
|
C2 |
C1 |
F3 |
124.021 |
|
C2 |
C1 |
F4 |
123.874 |
|
F3 |
C1 |
F4 |
112.105 |
|
F5 |
C2 |
Cl6 |
114.600 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.