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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 (hydrogen disulfide cation)
2Bg C2H
1910171554
InChI=1S/H2S2/c1-2/h1-2H/q+1 INChIKey=JIQKIOAUHYCLRI-UHFFFAOYSA-N
B3LYP/aug-cc-pVQZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
1.0062 |
0.0000 |
|
1.0050 |
-0.0474 |
0.0000 |
| S2 |
0.0000 |
-1.0062 |
0.0000 |
|
-1.0050 |
0.0474 |
0.0000 |
| H3 |
1.3527 |
1.1008 |
0.0000 |
|
1.1633 |
1.2994 |
0.0000 |
| H4 |
-1.3527 |
-1.1008 |
0.0000 |
|
-1.1633 |
-1.2994 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
S2 |
H3 |
H4 |
| S1 |
| 2.0123 |
1.3560 |
2.5038 |
| S2 |
2.0123 |
| 2.5038 |
1.3560 |
| H3 |
1.3560 |
2.5038 |
| 3.4881 |
| H4 |
2.5038 |
1.3560 |
3.4881 |
|
Maximum atom distance is 3.4881Å
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 |
94.002 |
|
S2 |
S1 |
H3 |
94.002 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.