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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 SF4 (Sulfur tetrafluoride)
1A1 C2V
1910171554
InChI=1S/F4S/c1-5(2,3)4 INChIKey=QHMQWEPBXSHHLH-UHFFFAOYSA-N
B2PLYP=FULLultrafine/TZVP
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
0.0000 |
0.3869 |
|
0.0000 |
0.0000 |
0.3869 |
F2 |
0.0000 |
1.6910 |
0.2808 |
|
1.6910 |
0.0000 |
0.2808 |
F3 |
0.0000 |
-1.6910 |
0.2808 |
|
-1.6910 |
0.0000 |
0.2808 |
F4 |
1.2261 |
0.0000 |
-0.6247 |
|
0.0000 |
1.2261 |
-0.6247 |
F5 |
-1.2261 |
0.0000 |
-0.6247 |
|
0.0000 |
-1.2261 |
-0.6247 |
Atom - Atom Distances (Å)
|
S1 |
F2 |
F3 |
F4 |
F5 |
S1 |
| 1.6943 |
1.6943 |
1.5896 |
1.5896 |
F2 |
1.6943 |
| 3.3820 |
2.2766 |
2.2766 |
F3 |
1.6943 |
3.3820 |
| 2.2766 |
2.2766 |
F4 |
1.5896 |
2.2766 |
2.2766 |
| 2.4523 |
F5 |
1.5896 |
2.2766 |
2.2766 |
2.4523 |
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Maximum atom distance is 3.3820Å
between atoms F2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
S1 |
F3 |
172.815 |
|
F2 |
S1 |
F4 |
87.715 |
F2 |
S1 |
F5 |
87.715 |
|
F3 |
S1 |
F4 |
87.715 |
F3 |
S1 |
F5 |
87.715 |
|
F4 |
S1 |
F5 |
100.953 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.