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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
HSEh1PBE/STO-3G
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
1.0450 |
-0.0548 |
|
1.0444 |
-0.0349 |
-0.0548 |
S2 |
0.0000 |
-1.0450 |
-0.0548 |
|
-1.0444 |
0.0349 |
-0.0548 |
H3 |
0.9829 |
1.1952 |
0.8775 |
|
1.2273 |
0.9425 |
0.8775 |
H4 |
-0.9829 |
-1.1952 |
0.8775 |
|
-1.2273 |
-0.9425 |
0.8775 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
H3 |
H4 |
S1 |
| 2.0900 |
1.3631 |
2.6180 |
S2 |
2.0900 |
| 2.6180 |
1.3631 |
H3 |
1.3631 |
2.6180 |
| 3.0949 |
H4 |
2.6180 |
1.3631 |
3.0949 |
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Maximum atom distance is 3.0949Å
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 |
96.325 |
|
S2 |
S1 |
H3 |
96.325 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.