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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
HF/6-311G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
-0.4128 |
0.8872 |
-0.4031 |
|
-0.3972 |
-0.4184 |
0.8872 |
| S2 |
0.4128 |
-0.8872 |
-0.4031 |
|
-0.4088 |
0.4071 |
-0.8872 |
| F3 |
0.4128 |
1.7053 |
0.7166 |
|
0.7107 |
0.4228 |
1.7053 |
| F4 |
-0.4128 |
-1.7053 |
0.7166 |
|
0.7223 |
-0.4027 |
-1.7053 |
Atom - Atom Distances (Å)
| |
S1 |
S2 |
F3 |
F4 |
| S1 |
| 1.9570 |
1.6138 |
2.8239 |
| S2 |
1.9570 |
| 2.8239 |
1.6138 |
| F3 |
1.6138 |
2.8239 |
| 3.5091 |
| F4 |
2.8239 |
1.6138 |
3.5091 |
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Maximum atom distance is 3.5091Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
S2 |
F4 |
104.116 |
|
S2 |
S1 |
F3 |
104.116 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.