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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 SF3 (Sulfur trifluoride)
2A' CS
1910171554
InChI=1S/F3S/c1-4(2)3 INChIKey=PSCXEUSWZWRCMQ-UHFFFAOYSA-N
B3LYP/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
-0.3246 |
-0.1829 |
0.0000 |
|
0.1807 |
-0.0280 |
-0.3246 |
F2 |
1.2263 |
0.1447 |
0.0000 |
|
-0.1430 |
0.0221 |
1.2263 |
F3 |
-0.3246 |
0.0902 |
1.6463 |
|
-0.3409 |
-1.6131 |
-0.3246 |
F4 |
-0.3246 |
0.0902 |
-1.6463 |
|
0.1626 |
1.6407 |
-0.3246 |
Atom - Atom Distances (Å)
|
S1 |
F2 |
F3 |
F4 |
S1 |
| 1.5852 |
1.6688 |
1.6688 |
F2 |
1.5852 |
| 2.2624 |
2.2624 |
F3 |
1.6688 |
2.2624 |
| 3.2925 |
F4 |
1.6688 |
2.2624 |
3.2925 |
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Maximum atom distance is 3.2925Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
S1 |
F3 |
88.062 |
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F2 |
S1 |
F4 |
88.062 |
F3 |
S1 |
F4 |
161.164 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.