|
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 SF4 (Sulfur tetrafluoride)
1A1 C2V
1910171554
InChI=1S/F4S/c1-5(2,3)4 INChIKey=QHMQWEPBXSHHLH-UHFFFAOYSA-N
B3LYP/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.3903 |
|
0.0000 |
0.0000 |
0.3903 |
| F2 |
0.0000 |
1.6683 |
0.2674 |
|
1.6683 |
0.0000 |
0.2674 |
| F3 |
0.0000 |
-1.6683 |
0.2674 |
|
-1.6683 |
0.0000 |
0.2674 |
| F4 |
1.2377 |
0.0000 |
-0.6144 |
|
0.0000 |
1.2377 |
-0.6144 |
| F5 |
-1.2377 |
0.0000 |
-0.6144 |
|
0.0000 |
-1.2377 |
-0.6144 |
Atom - Atom Distances (Å)
| |
S1 |
F2 |
F3 |
F4 |
F5 |
| S1 |
| 1.6728 |
1.6728 |
1.5941 |
1.5941 |
| F2 |
1.6728 |
| 3.3366 |
2.2567 |
2.2567 |
| F3 |
1.6728 |
3.3366 |
| 2.2567 |
2.2567 |
| F4 |
1.5941 |
2.2567 |
2.2567 |
| 2.4754 |
| F5 |
1.5941 |
2.2567 |
2.2567 |
2.4754 |
|
Maximum atom distance is 3.3366Å
between atoms F2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
S1 |
F3 |
171.573 |
|
F2 |
S1 |
F4 |
87.346 |
|
F2 |
S1 |
F5 |
87.346 |
|
F3 |
S1 |
F4 |
87.346 |
|
F3 |
S1 |
F5 |
87.346 |
|
F4 |
S1 |
F5 |
101.863 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.