|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for H2S2 (Disulfane)
1A C2
1910171554
InChI=1S/H2S2/c1-2/h1-2H INChIKey=BWGNESOTFCXPMA-UHFFFAOYSA-N
PBEPBE/Def2TZVPP
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
1.0322 |
-0.0547 |
|
-0.0547 |
-0.0019 |
1.0322 |
S2 |
0.0000 |
-1.0322 |
-0.0547 |
|
-0.0547 |
-0.0019 |
-1.0322 |
H3 |
0.9691 |
1.2297 |
0.8753 |
|
0.8414 |
0.9986 |
1.2297 |
H4 |
-0.9691 |
-1.2297 |
0.8753 |
|
0.9081 |
-0.9384 |
-1.2297 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
H3 |
H4 |
S1 |
| 2.0644 |
1.3576 |
2.6306 |
S2 |
2.0644 |
| 2.6306 |
1.3576 |
H3 |
1.3576 |
2.6306 |
| 3.1313 |
H4 |
2.6306 |
1.3576 |
3.1313 |
|
Maximum atom distance is 3.1313Å
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 |
98.364 |
|
S2 |
S1 |
H3 |
98.364 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.