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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 FSSF (Difluorodisulfane)
1A C2
1910171554
InChI=1S/F2S2/c1-3-4-2 INChIKey=DKDSFVCSLPKNPV-UHFFFAOYSA-N
B3PW91/cc-pVDZ
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
-0.4041 |
0.8789 |
-0.4110 |
|
-0.3979 |
-0.4171 |
0.8789 |
S2 |
0.4041 |
-0.8789 |
-0.4110 |
|
-0.4237 |
0.3908 |
-0.8789 |
F3 |
0.4041 |
1.8117 |
0.7307 |
|
0.7174 |
0.4273 |
1.8117 |
F4 |
-0.4041 |
-1.8117 |
0.7307 |
|
0.7432 |
-0.3806 |
-1.8117 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
F3 |
F4 |
S1 |
| 1.9347 |
1.6814 |
2.9228 |
S2 |
1.9347 |
| 2.9228 |
1.6814 |
F3 |
1.6814 |
2.9228 |
| 3.7125 |
F4 |
2.9228 |
1.6814 |
3.7125 |
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Maximum atom distance is 3.7125Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
F4 |
107.651 |
|
S2 |
S1 |
F3 |
107.651 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.