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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
HSEh1PBE/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6745 |
-0.6757 |
0.0000 |
|
-0.9365 |
-0.1858 |
0.0000 |
| C2 |
0.0000 |
0.4686 |
0.0000 |
|
0.2609 |
0.3893 |
0.0000 |
| F3 |
-1.9897 |
-0.7396 |
0.0000 |
|
-2.0646 |
0.4932 |
0.0000 |
| F4 |
-0.1091 |
-1.8638 |
0.0000 |
|
-1.1281 |
-1.4876 |
0.0000 |
| F5 |
-0.6563 |
1.6281 |
0.0000 |
|
0.3611 |
1.7178 |
0.0000 |
| Cl6 |
1.6966 |
0.5894 |
0.0000 |
|
1.7375 |
-0.4548 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
Cl6 |
| C1 |
|
1.3283 |
1.3167 |
1.3158 |
2.3038 |
2.6875 |
| C2 |
1.3283 |
| 2.3278 |
2.3350 |
1.3323 |
1.7009 |
| F3 |
1.3167 |
2.3278 |
| 2.1910 |
2.7174 |
3.9186 |
| F4 |
1.3158 |
2.3350 |
2.1910 |
| 3.5345 |
3.0461 |
| F5 |
2.3038 |
1.3323 |
2.7174 |
3.5345 |
| 2.5720 |
| Cl6 |
2.6875 |
1.7009 |
3.9186 |
3.0461 |
2.5720 |
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Maximum atom distance is 3.9186Å
between atoms F3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F5 |
119.971 |
|
C1 |
C2 |
Cl6 |
124.591 |
|
C2 |
C1 |
F3 |
123.303 |
|
C2 |
C1 |
F4 |
124.032 |
|
F3 |
C1 |
F4 |
112.665 |
|
F5 |
C2 |
Cl6 |
115.438 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.