|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for SOF4 (Sulfur tetrafluoride oxide)
1A1 C2V
1910171554
InChI=1S/F4OS/c1-6(2,3,4)5 INChIKey=DUGWRBKBGKTKOX-UHFFFAOYSA-N
BLYP/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.1517 |
|
0.1517 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.6000 |
|
1.6000 |
0.0000 |
0.0000 |
| F3 |
0.0000 |
1.6568 |
-0.1225 |
|
-0.1225 |
0.0000 |
1.6568 |
| F4 |
0.0000 |
-1.6568 |
-0.1225 |
|
-0.1225 |
0.0000 |
-1.6568 |
| F5 |
1.3885 |
0.0000 |
-0.7234 |
|
-0.7234 |
1.3885 |
0.0000 |
| F6 |
-1.3885 |
0.0000 |
-0.7234 |
|
-0.7234 |
-1.3885 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
F3 |
F4 |
F5 |
F6 |
| S1 |
| 1.4483 |
1.6793 |
1.6793 |
1.6412 |
1.6412 |
| O2 |
1.4483 |
| 2.3899 |
2.3899 |
2.7067 |
2.7067 |
| F3 |
1.6793 |
2.3899 |
| 3.3136 |
2.2437 |
2.2437 |
| F4 |
1.6793 |
2.3899 |
3.3136 |
| 2.2437 |
2.2437 |
| F5 |
1.6412 |
2.7067 |
2.2437 |
2.2437 |
| 2.7770 |
| F6 |
1.6412 |
2.7067 |
2.2437 |
2.2437 |
2.7770 |
|
Maximum atom distance is 3.3136Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
F3 |
99.395 |
|
O2 |
S1 |
F4 |
99.395 |
|
O2 |
S1 |
F5 |
122.221 |
|
O2 |
S1 |
F6 |
122.221 |
|
F3 |
S1 |
F4 |
161.210 |
|
F3 |
S1 |
F5 |
85.007 |
|
F3 |
S1 |
F6 |
85.007 |
|
F4 |
S1 |
F5 |
85.007 |
|
F4 |
S1 |
F6 |
85.007 |
|
F5 |
S1 |
F6 |
115.559 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.