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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 SOF4 (Sulfur tetrafluoride oxide)
1A1 C2V
1910171554
InChI=1S/F4OS/c1-6(2,3,4)5 INChIKey=DUGWRBKBGKTKOX-UHFFFAOYSA-N
BLYP/aug-cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.1545 |
|
0.0000 |
0.0000 |
0.1545 |
| O2 |
0.0000 |
0.0000 |
1.6295 |
|
0.0000 |
0.0000 |
1.6295 |
| F3 |
0.0000 |
1.6773 |
-0.0820 |
|
1.6773 |
0.0000 |
-0.0820 |
| F4 |
0.0000 |
-1.6773 |
-0.0820 |
|
-1.6773 |
0.0000 |
-0.0820 |
| F5 |
1.3641 |
0.0000 |
-0.7795 |
|
0.0000 |
1.3641 |
-0.7795 |
| F6 |
-1.3641 |
0.0000 |
-0.7795 |
|
0.0000 |
-1.3641 |
-0.7795 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
F3 |
F4 |
F5 |
F6 |
| S1 |
| 1.4751 |
1.6939 |
1.6939 |
1.6532 |
1.6532 |
| O2 |
1.4751 |
| 2.3964 |
2.3964 |
2.7684 |
2.7684 |
| F3 |
1.6939 |
2.3964 |
| 3.3546 |
2.2717 |
2.2717 |
| F4 |
1.6939 |
2.3964 |
3.3546 |
| 2.2717 |
2.2717 |
| F5 |
1.6532 |
2.7684 |
2.2717 |
2.2717 |
| 2.7282 |
| F6 |
1.6532 |
2.7684 |
2.2717 |
2.2717 |
2.7282 |
|
Maximum atom distance is 3.3546Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
F3 |
98.025 |
|
O2 |
S1 |
F4 |
98.025 |
|
O2 |
S1 |
F5 |
124.399 |
|
O2 |
S1 |
F6 |
124.399 |
|
F3 |
S1 |
F4 |
163.951 |
|
F3 |
S1 |
F5 |
85.477 |
|
F3 |
S1 |
F6 |
85.477 |
|
F4 |
S1 |
F5 |
85.477 |
|
F4 |
S1 |
F6 |
85.477 |
|
F5 |
S1 |
F6 |
111.201 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.