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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for FSSF (Difluorodisulfane)
1A C2
1910171554
InChI=1S/F2S2/c1-3-4-2 INChIKey=DKDSFVCSLPKNPV-UHFFFAOYSA-N
B2PLYP/aug-cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
-0.3930 |
0.8713 |
-0.4094 |
|
-0.3994 |
-0.4031 |
0.8713 |
| S2 |
0.3930 |
-0.8713 |
-0.4094 |
|
-0.4191 |
0.3826 |
-0.8713 |
| F3 |
0.3930 |
1.7879 |
0.7278 |
|
0.7178 |
0.4111 |
1.7879 |
| F4 |
-0.3930 |
-1.7879 |
0.7278 |
|
0.7375 |
-0.3746 |
-1.7879 |
Atom - Atom Distances (Å)
| |
S1 |
S2 |
F3 |
F4 |
| S1 |
| 1.9117 |
1.6587 |
2.8922 |
| S2 |
1.9117 |
| 2.8922 |
1.6587 |
| F3 |
1.6587 |
2.8922 |
| 3.6612 |
| F4 |
2.8922 |
1.6587 |
3.6612 |
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Maximum atom distance is 3.6612Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
S2 |
F4 |
107.995 |
|
S2 |
S1 |
F3 |
107.995 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.