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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
QCISD/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 |
0.1752 |
|
0.1752 |
0.0000 |
0.0000 |
O2 |
0.0000 |
1.2594 |
0.8183 |
|
0.8183 |
1.2594 |
0.0000 |
O3 |
0.0000 |
-1.2594 |
0.8183 |
|
0.8183 |
-1.2594 |
0.0000 |
F4 |
1.1561 |
0.0000 |
-0.8831 |
|
-0.8831 |
0.0000 |
1.1561 |
F5 |
-1.1561 |
0.0000 |
-0.8831 |
|
-0.8831 |
0.0000 |
-1.1561 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
F4 |
F5 |
S1 |
| 1.4141 |
1.4141 |
1.5674 |
1.5674 |
O2 |
1.4141 |
| 2.5187 |
2.4120 |
2.4120 |
O3 |
1.4141 |
2.5187 |
| 2.4120 |
2.4120 |
F4 |
1.5674 |
2.4120 |
2.4120 |
| 2.3123 |
F5 |
1.5674 |
2.4120 |
2.4120 |
2.3123 |
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Maximum atom distance is 2.5187Å
between atoms O2 and O3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
S1 |
O3 |
125.894 |
|
O2 |
S1 |
F4 |
107.884 |
O2 |
S1 |
F5 |
107.884 |
|
O3 |
S1 |
F4 |
107.884 |
O3 |
S1 |
F5 |
107.884 |
|
F4 |
S1 |
F5 |
95.059 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.