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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/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.7432 |
-0.5825 |
0.0000 |
|
-0.9235 |
-0.1971 |
0.0000 |
C2 |
0.0000 |
0.4780 |
0.0000 |
|
0.2099 |
0.4295 |
0.0000 |
F3 |
-2.0714 |
-0.5601 |
0.0000 |
|
-2.1070 |
0.4062 |
0.0000 |
F4 |
-0.2623 |
-1.8179 |
0.0000 |
|
-1.0338 |
-1.5182 |
0.0000 |
F5 |
-0.5182 |
1.7157 |
0.0000 |
|
0.2876 |
1.7690 |
0.0000 |
Cl6 |
1.7722 |
0.3875 |
0.0000 |
|
1.7624 |
-0.4299 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
F5 |
Cl6 |
C1 |
|
1.2950 |
1.3284 |
1.3257 |
2.3092 |
2.6959 |
C2 |
1.2950 |
| 2.3170 |
2.3108 |
1.3418 |
1.7745 |
F3 |
1.3284 |
2.3170 |
| 2.2034 |
2.7553 |
3.9586 |
F4 |
1.3257 |
2.3108 |
2.2034 |
| 3.5428 |
3.0004 |
F5 |
2.3092 |
1.3418 |
2.7553 |
3.5428 |
| 2.6476 |
Cl6 |
2.6959 |
1.7745 |
3.9586 |
3.0004 |
2.6476 |
|
Maximum atom distance is 3.9586Å
between atoms F3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F5 |
122.258 |
|
C1 |
C2 |
Cl6 |
122.099 |
C2 |
C1 |
F3 |
124.057 |
|
C2 |
C1 |
F4 |
123.708 |
F3 |
C1 |
F4 |
112.235 |
|
F5 |
C2 |
Cl6 |
115.643 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.