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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for SF5Cl (sulfur chloropentafluoride)
1A1 C4V
1910171554
InChI=1S/ClF5S/c1-7(2,3,4,5)6 INChIKey=GSYNTTDHMKSMFY-UHFFFAOYSA-N
QCISD(T)/aug-cc-pVDZ
Point group is C4v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
-0.2577 |
|
-0.2577 |
0.0000 |
0.0000 |
| Cl2 |
0.0000 |
0.0000 |
1.8364 |
|
1.8364 |
0.0000 |
0.0000 |
| F3 |
0.0000 |
1.6256 |
-0.2830 |
|
-0.2830 |
1.6256 |
0.0000 |
| F4 |
1.6256 |
0.0000 |
-0.2830 |
|
-0.2830 |
0.0000 |
1.6256 |
| F5 |
0.0000 |
-1.6256 |
-0.2830 |
|
-0.2830 |
-1.6256 |
0.0000 |
| F6 |
-1.6256 |
0.0000 |
-0.2830 |
|
-0.2830 |
0.0000 |
-1.6256 |
| F7 |
0.0000 |
0.0000 |
-1.8785 |
|
-1.8785 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
Cl2 |
F3 |
F4 |
F5 |
F6 |
F7 |
| S1 |
| 2.0940 |
1.6258 |
1.6258 |
1.6258 |
1.6258 |
1.6208 |
| Cl2 |
2.0940 |
| 2.6710 |
2.6710 |
2.6710 |
2.6710 |
3.7148 |
| F3 |
1.6258 |
2.6710 |
| 2.2990 |
3.2513 |
2.2990 |
2.2778 |
| F4 |
1.6258 |
2.6710 |
2.2990 |
| 2.2990 |
3.2513 |
2.2778 |
| F5 |
1.6258 |
2.6710 |
3.2513 |
2.2990 |
| 2.2990 |
2.2778 |
| F6 |
1.6258 |
2.6710 |
2.2990 |
3.2513 |
2.2990 |
| 2.2778 |
| F7 |
1.6208 |
3.7148 |
2.2778 |
2.2778 |
2.2778 |
2.2778 |
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Maximum atom distance is 3.7148Å
between atoms Cl2 and F7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
S1 |
F3 |
90.893 |
|
Cl2 |
S1 |
F4 |
90.893 |
|
Cl2 |
S1 |
F5 |
90.893 |
|
Cl2 |
S1 |
F6 |
90.893 |
|
Cl2 |
S1 |
F7 |
180.000 |
|
F3 |
S1 |
F4 |
89.986 |
|
F3 |
S1 |
F5 |
178.213 |
|
F3 |
S1 |
F6 |
89.986 |
|
F3 |
S1 |
F7 |
89.107 |
|
F4 |
S1 |
F5 |
89.986 |
|
F4 |
S1 |
F6 |
178.213 |
|
F4 |
S1 |
F7 |
89.107 |
|
F5 |
S1 |
F6 |
89.986 |
|
F5 |
S1 |
F7 |
89.107 |
|
F6 |
S1 |
F7 |
89.107 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.