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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
BLYP/cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
-0.3958 |
0.8817 |
-0.4143 |
|
-0.4004 |
-0.4099 |
0.8817 |
| S2 |
0.3958 |
-0.8817 |
-0.4143 |
|
-0.4278 |
0.3812 |
-0.8817 |
| F3 |
0.3958 |
1.8535 |
0.7366 |
|
0.7224 |
0.4211 |
1.8535 |
| F4 |
-0.3958 |
-1.8535 |
0.7366 |
|
0.7499 |
-0.3700 |
-1.8535 |
Atom - Atom Distances (Å)
| |
S1 |
S2 |
F3 |
F4 |
| S1 |
| 1.9329 |
1.7017 |
2.9675 |
| S2 |
1.9329 |
| 2.9675 |
1.7017 |
| F3 |
1.7017 |
2.9675 |
| 3.7906 |
| F4 |
2.9675 |
1.7017 |
3.7906 |
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Maximum atom distance is 3.7906Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
S2 |
F4 |
109.299 |
|
S2 |
S1 |
F3 |
109.299 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.