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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 H2S2 (Disulfane)
1A C2
1910171554
InChI=1S/H2S2/c1-2/h1-2H INChIKey=BWGNESOTFCXPMA-UHFFFAOYSA-N
BLYP/6-31G*
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
1.0496 |
-0.0545 |
|
-0.0545 |
-0.0018 |
1.0496 |
S2 |
0.0000 |
-1.0496 |
-0.0545 |
|
-0.0545 |
-0.0018 |
-1.0496 |
H3 |
0.9787 |
1.2847 |
0.8718 |
|
0.8387 |
1.0071 |
1.2847 |
H4 |
-0.9787 |
-1.2847 |
0.8718 |
|
0.9039 |
-0.9491 |
-1.2847 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
H3 |
H4 |
S1 |
| 2.0992 |
1.3678 |
2.6953 |
S2 |
2.0992 |
| 2.6953 |
1.3678 |
H3 |
1.3678 |
2.6953 |
| 3.2300 |
H4 |
2.6953 |
1.3678 |
3.2300 |
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Maximum atom distance is 3.2300Å
between atoms H3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H4 |
99.897 |
|
S2 |
S1 |
H3 |
99.897 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.