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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
B3LYP/6-31G**
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
-0.4006 |
0.8859 |
-0.4058 |
|
-0.3989 |
-0.4075 |
0.8859 |
S2 |
0.4006 |
-0.8859 |
-0.4058 |
|
-0.4125 |
0.3936 |
-0.8859 |
F3 |
0.4006 |
1.8089 |
0.7214 |
|
0.7145 |
0.4128 |
1.8089 |
F4 |
-0.4006 |
-1.8089 |
0.7214 |
|
0.7281 |
-0.3883 |
-1.8089 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
F3 |
F4 |
S1 |
| 1.9446 |
1.6627 |
2.9211 |
S2 |
1.9446 |
| 2.9211 |
1.6627 |
F3 |
1.6627 |
2.9211 |
| 3.7055 |
F4 |
2.9211 |
1.6627 |
3.7055 |
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Maximum atom distance is 3.7055Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
F4 |
107.896 |
|
S2 |
S1 |
F3 |
107.896 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.