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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 F2SO (Thionyl Fluoride)
1A' CS
1910171554
InChI=1S/F2OS/c1-4(2)3 INChIKey=LSJNBGSOIVSBBR-UHFFFAOYSA-N
PBE1PBE/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.2507 |
0.3688 |
0.0000 |
|
0.1376 |
0.2095 |
0.3688 |
| O2 |
-1.0653 |
0.9568 |
0.0000 |
|
-0.5846 |
-0.8906 |
0.9568 |
| F3 |
0.2507 |
-0.7530 |
1.1786 |
|
1.1228 |
-0.4373 |
-0.7530 |
| F4 |
0.2507 |
-0.7530 |
-1.1786 |
|
-0.8477 |
0.8563 |
-0.7530 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
F3 |
F4 |
| S1 |
| 1.4413 |
1.6271 |
1.6271 |
| O2 |
1.4413 |
| 2.4585 |
2.4585 |
| F3 |
1.6271 |
2.4585 |
| 2.3572 |
| F4 |
1.6271 |
2.4585 |
2.3572 |
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Maximum atom distance is 2.4585Å
between atoms O2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
F3 |
106.335 |
|
O2 |
S1 |
F4 |
106.335 |
|
F3 |
S1 |
F4 |
92.831 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.