|
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 F2SO (Thionyl Fluoride)
1A' CS
1910171554
InChI=1S/F2OS/c1-4(2)3 INChIKey=LSJNBGSOIVSBBR-UHFFFAOYSA-N
HF/TZVP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.2462 |
0.3562 |
0.0000 |
|
0.1367 |
0.2048 |
0.3562 |
O2 |
-1.0464 |
0.9271 |
0.0000 |
|
-0.5808 |
-0.8703 |
0.9271 |
F3 |
0.2462 |
-0.7287 |
1.1351 |
|
1.0808 |
-0.4253 |
-0.7287 |
F4 |
0.2462 |
-0.7287 |
-1.1351 |
|
-0.8075 |
0.8349 |
-0.7287 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
F3 |
F4 |
S1 |
| 1.4130 |
1.5702 |
1.5702 |
O2 |
1.4130 |
| 2.3876 |
2.3876 |
F3 |
1.5702 |
2.3876 |
| 2.2702 |
F4 |
1.5702 |
2.3876 |
2.2702 |
|
Maximum atom distance is 2.3876Å
between atoms O2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
S1 |
F3 |
106.210 |
|
O2 |
S1 |
F4 |
106.210 |
F3 |
S1 |
F4 |
92.591 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.