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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
B2PLYP=FULL/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6740 |
-0.6790 |
0.0000 |
|
0.9341 |
0.2067 |
0.0000 |
| C2 |
0.0000 |
0.4679 |
0.0000 |
|
-0.2530 |
-0.3936 |
0.0000 |
| F3 |
-1.9976 |
-0.7488 |
0.0000 |
|
2.0852 |
-0.4503 |
0.0000 |
| F4 |
-0.1014 |
-1.8737 |
0.0000 |
|
1.0985 |
1.5213 |
0.0000 |
| F5 |
-0.6673 |
1.6327 |
0.0000 |
|
-0.3216 |
-1.7343 |
0.0000 |
| Cl6 |
1.7023 |
0.5985 |
0.0000 |
|
-1.7556 |
0.4171 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
Cl6 |
| C1 |
|
1.3303 |
1.3254 |
1.3248 |
2.3117 |
2.6979 |
| C2 |
1.3303 |
| 2.3390 |
2.3438 |
1.3424 |
1.7073 |
| F3 |
1.3254 |
2.3390 |
| 2.2047 |
2.7279 |
3.9376 |
| F4 |
1.3248 |
2.3438 |
2.2047 |
| 3.5518 |
3.0602 |
| F5 |
2.3117 |
1.3424 |
2.7279 |
3.5518 |
| 2.5855 |
| Cl6 |
2.6979 |
1.7073 |
3.9376 |
3.0602 |
2.5855 |
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Maximum atom distance is 3.9376Å
between atoms F3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F5 |
119.752 |
|
C1 |
C2 |
Cl6 |
124.825 |
|
C2 |
C1 |
F3 |
123.460 |
|
C2 |
C1 |
F4 |
123.952 |
|
F3 |
C1 |
F4 |
112.588 |
|
F5 |
C2 |
Cl6 |
115.423 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.