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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
B1B95/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
-0.3227 |
-0.2004 |
0.0000 |
|
0.1987 |
-0.0262 |
-0.3227 |
| F2 |
1.2192 |
0.2112 |
0.0000 |
|
-0.2094 |
0.0276 |
1.2192 |
| F3 |
-0.3227 |
0.0725 |
1.6604 |
|
-0.2886 |
-1.6368 |
-0.3227 |
| F4 |
-0.3227 |
0.0725 |
-1.6604 |
|
0.1448 |
1.6557 |
-0.3227 |
Atom - Atom Distances (Å)
| |
S1 |
F2 |
F3 |
F4 |
| S1 |
| 1.5959 |
1.6827 |
1.6827 |
| F2 |
1.5959 |
| 2.2702 |
2.2702 |
| F3 |
1.6827 |
2.2702 |
| 3.3209 |
| F4 |
1.6827 |
2.2702 |
3.3209 |
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Maximum atom distance is 3.3209Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
S1 |
F3 |
87.603 |
|
F2 |
S1 |
F4 |
87.603 |
|
F3 |
S1 |
F4 |
161.335 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.