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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 SO2F2 (Sulfuryl fluoride)
1A1 C2V
1910171554
InChI=1S/F2O2S/c1-5(2,3)4 INChIKey=OBTWBSRJZRCYQV-UHFFFAOYSA-N
M06-2X/3-21G
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
0.0000 |
0.1789 |
|
0.1789 |
0.0000 |
0.0000 |
O2 |
0.0000 |
1.3622 |
0.8910 |
|
0.8910 |
1.3622 |
0.0000 |
O3 |
0.0000 |
-1.3622 |
0.8910 |
|
0.8910 |
-1.3622 |
0.0000 |
F4 |
1.1909 |
0.0000 |
-0.9510 |
|
-0.9510 |
0.0000 |
1.1909 |
F5 |
-1.1909 |
0.0000 |
-0.9510 |
|
-0.9510 |
0.0000 |
-1.1909 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
F4 |
F5 |
S1 |
| 1.5371 |
1.5371 |
1.6415 |
1.6415 |
O2 |
1.5371 |
| 2.7245 |
2.5820 |
2.5820 |
O3 |
1.5371 |
2.7245 |
| 2.5820 |
2.5820 |
F4 |
1.6415 |
2.5820 |
2.5820 |
| 2.3817 |
F5 |
1.6415 |
2.5820 |
2.5820 |
2.3817 |
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Maximum atom distance is 2.7245Å
between atoms O2 and O3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
S1 |
O3 |
124.804 |
|
O2 |
S1 |
F4 |
108.593 |
O2 |
S1 |
F5 |
108.593 |
|
O3 |
S1 |
F4 |
108.593 |
O3 |
S1 |
F5 |
108.593 |
|
F4 |
S1 |
F5 |
93.014 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.