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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for H2S2 (Disulfane)
1A C2
1910171554
InChI=1S/H2S2/c1-2/h1-2H INChIKey=BWGNESOTFCXPMA-UHFFFAOYSA-N
PBEPBE/6-311+G(3df,2p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
1.0351 |
-0.0547 |
|
1.0345 |
0.0331 |
-0.0547 |
| S2 |
0.0000 |
-1.0351 |
-0.0547 |
|
-1.0345 |
-0.0331 |
-0.0547 |
| H3 |
0.9699 |
1.2332 |
0.8755 |
|
1.2015 |
1.0089 |
0.8755 |
| H4 |
-0.9699 |
-1.2332 |
0.8755 |
|
-1.2015 |
-1.0089 |
0.8755 |
Atom - Atom Distances (Å)
| |
S1 |
S2 |
H3 |
H4 |
| S1 |
| 2.0701 |
1.3584 |
2.6364 |
| S2 |
2.0701 |
| 2.6364 |
1.3584 |
| H3 |
1.3584 |
2.6364 |
| 3.1378 |
| H4 |
2.6364 |
1.3584 |
3.1378 |
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Maximum atom distance is 3.1378Å
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 |
98.385 |
|
S2 |
S1 |
H3 |
98.385 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.