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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
mPW1PW91/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 |
-0.2553 |
|
-0.2553 |
0.0000 |
0.0000 |
| Cl2 |
0.0000 |
0.0000 |
1.8206 |
|
1.8206 |
0.0000 |
0.0000 |
| F3 |
0.0000 |
1.6144 |
-0.2796 |
|
-0.2796 |
1.6144 |
0.0000 |
| F4 |
1.6144 |
0.0000 |
-0.2796 |
|
-0.2796 |
0.0000 |
1.6144 |
| F5 |
0.0000 |
-1.6144 |
-0.2796 |
|
-0.2796 |
-1.6144 |
0.0000 |
| F6 |
-1.6144 |
0.0000 |
-0.2796 |
|
-0.2796 |
0.0000 |
-1.6144 |
| F7 |
0.0000 |
0.0000 |
-1.8665 |
|
-1.8665 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
Cl2 |
F3 |
F4 |
F5 |
F6 |
F7 |
| S1 |
| 2.0759 |
1.6146 |
1.6146 |
1.6146 |
1.6146 |
1.6112 |
| Cl2 |
2.0759 |
| 2.6490 |
2.6490 |
2.6490 |
2.6490 |
3.6871 |
| F3 |
1.6146 |
2.6490 |
| 2.2831 |
3.2288 |
2.2831 |
2.2637 |
| F4 |
1.6146 |
2.6490 |
2.2831 |
| 2.2831 |
3.2288 |
2.2637 |
| F5 |
1.6146 |
2.6490 |
3.2288 |
2.2831 |
| 2.2831 |
2.2637 |
| F6 |
1.6146 |
2.6490 |
2.2831 |
3.2288 |
2.2831 |
| 2.2637 |
| F7 |
1.6112 |
3.6871 |
2.2637 |
2.2637 |
2.2637 |
2.2637 |
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Maximum atom distance is 3.6871Å
between atoms Cl2 and F7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
S1 |
F3 |
90.864 |
|
Cl2 |
S1 |
F4 |
90.864 |
|
Cl2 |
S1 |
F5 |
90.864 |
|
Cl2 |
S1 |
F6 |
90.864 |
|
Cl2 |
S1 |
F7 |
180.000 |
|
F3 |
S1 |
F4 |
89.987 |
|
F3 |
S1 |
F5 |
178.271 |
|
F3 |
S1 |
F6 |
89.987 |
|
F3 |
S1 |
F7 |
89.136 |
|
F4 |
S1 |
F5 |
89.987 |
|
F4 |
S1 |
F6 |
178.271 |
|
F4 |
S1 |
F7 |
89.136 |
|
F5 |
S1 |
F6 |
89.987 |
|
F5 |
S1 |
F7 |
89.136 |
|
F6 |
S1 |
F7 |
89.136 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.