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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
B3PW91/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.1412 |
|
0.0000 |
0.0000 |
0.1412 |
| O2 |
0.0000 |
0.0000 |
1.5762 |
|
0.0000 |
0.0000 |
1.5762 |
| F3 |
0.0000 |
1.6033 |
-0.1009 |
|
1.6033 |
0.0000 |
-0.1009 |
| F4 |
0.0000 |
-1.6033 |
-0.1009 |
|
-1.6033 |
0.0000 |
-0.1009 |
| F5 |
1.3318 |
0.0000 |
-0.7251 |
|
0.0000 |
1.3318 |
-0.7251 |
| F6 |
-1.3318 |
0.0000 |
-0.7251 |
|
0.0000 |
-1.3318 |
-0.7251 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
F3 |
F4 |
F5 |
F6 |
| S1 |
| 1.4350 |
1.6215 |
1.6215 |
1.5887 |
1.5887 |
| O2 |
1.4350 |
| 2.3202 |
2.3202 |
2.6588 |
2.6588 |
| F3 |
1.6215 |
2.3202 |
| 3.2066 |
2.1757 |
2.1757 |
| F4 |
1.6215 |
2.3202 |
3.2066 |
| 2.1757 |
2.1757 |
| F5 |
1.5887 |
2.6588 |
2.1757 |
2.1757 |
| 2.6636 |
| F6 |
1.5887 |
2.6588 |
2.1757 |
2.1757 |
2.6636 |
|
Maximum atom distance is 3.2066Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
F3 |
98.587 |
|
O2 |
S1 |
F4 |
98.587 |
|
O2 |
S1 |
F5 |
123.040 |
|
O2 |
S1 |
F6 |
123.040 |
|
F3 |
S1 |
F4 |
162.826 |
|
F3 |
S1 |
F5 |
85.330 |
|
F3 |
S1 |
F6 |
85.330 |
|
F4 |
S1 |
F5 |
85.330 |
|
F4 |
S1 |
F6 |
85.330 |
|
F5 |
S1 |
F6 |
113.919 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.