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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/STO-3G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
-0.3354 |
-0.3326 |
0.0000 |
|
0.3283 |
-0.0537 |
-0.3354 |
F2 |
1.2669 |
0.2274 |
0.0000 |
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-0.2244 |
0.0367 |
1.2669 |
F3 |
-0.3354 |
0.1820 |
1.6918 |
|
-0.4526 |
-1.6402 |
-0.3354 |
F4 |
-0.3354 |
0.1820 |
-1.6918 |
|
0.0934 |
1.6990 |
-0.3354 |
Atom - Atom Distances (Å)
|
S1 |
F2 |
F3 |
F4 |
S1 |
| 1.6973 |
1.7683 |
1.7683 |
F2 |
1.6973 |
| 2.3305 |
2.3305 |
F3 |
1.7683 |
2.3305 |
| 3.3836 |
F4 |
1.7683 |
2.3305 |
3.3836 |
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Maximum atom distance is 3.3836Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
F2 |
S1 |
F3 |
84.489 |
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F2 |
S1 |
F4 |
84.489 |
F3 |
S1 |
F4 |
146.161 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.