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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
B3LYP/6-311G**
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
1.0567 |
-0.0553 |
|
1.0562 |
0.0337 |
-0.0553 |
S2 |
0.0000 |
-1.0567 |
-0.0553 |
|
-1.0562 |
-0.0337 |
-0.0553 |
H3 |
0.9521 |
1.2498 |
0.8854 |
|
1.2188 |
0.9915 |
0.8854 |
H4 |
-0.9521 |
-1.2498 |
0.8854 |
|
-1.2188 |
-0.9915 |
0.8854 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
H3 |
H4 |
S1 |
| 2.1134 |
1.3523 |
2.6668 |
S2 |
2.1134 |
| 2.6668 |
1.3523 |
H3 |
1.3523 |
2.6668 |
| 3.1424 |
H4 |
2.6668 |
1.3523 |
3.1424 |
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Maximum atom distance is 3.1424Å
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 |
98.210 |
|
S2 |
S1 |
H3 |
98.210 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.