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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
MP2/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6704 |
-0.6801 |
0.0000 |
|
-0.9354 |
-0.1923 |
0.0000 |
C2 |
0.0000 |
0.4721 |
0.0000 |
|
0.2626 |
0.3923 |
0.0000 |
F3 |
-1.9947 |
-0.7474 |
0.0000 |
|
-2.0733 |
0.4886 |
0.0000 |
F4 |
-0.0880 |
-1.8705 |
0.0000 |
|
-1.1137 |
-1.5053 |
0.0000 |
F5 |
-0.6766 |
1.6324 |
0.0000 |
|
0.3459 |
1.7329 |
0.0000 |
Cl6 |
1.6974 |
0.5951 |
0.0000 |
|
1.7416 |
-0.4497 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
F5 |
Cl6 |
C1 |
|
1.3330 |
1.3260 |
1.3251 |
2.3126 |
2.6894 |
C2 |
1.3330 |
| 2.3379 |
2.3442 |
1.3433 |
1.7019 |
F3 |
1.3260 |
2.3379 |
| 2.2128 |
2.7205 |
3.9286 |
F4 |
1.3251 |
2.3442 |
2.2128 |
| 3.5520 |
3.0442 |
F5 |
2.3126 |
1.3433 |
2.7205 |
3.5520 |
| 2.5908 |
Cl6 |
2.6894 |
1.7019 |
3.9286 |
3.0442 |
2.5908 |
|
Maximum atom distance is 3.9286Å
between atoms F3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F5 |
119.563 |
|
C1 |
C2 |
Cl6 |
124.338 |
C2 |
C1 |
F3 |
123.099 |
|
C2 |
C1 |
F4 |
123.741 |
F3 |
C1 |
F4 |
113.160 |
|
F5 |
C2 |
Cl6 |
116.099 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.