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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 HSSSH (trisulfane)
1A C2 trans
1910171554
InChI=1S/H2S3/c1-3-2/h1-2H INChIKey=KBMBVTRWEAAZEY-UHFFFAOYSA-N
HF/Def2TZVPP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.8389 |
|
0.8389 |
0.0000 |
0.0000 |
| S2 |
0.0000 |
1.6480 |
-0.3852 |
|
-0.3852 |
1.6460 |
0.0805 |
| S3 |
0.0000 |
-1.6480 |
-0.3852 |
|
-0.3852 |
-1.6460 |
-0.0805 |
| H4 |
-1.3130 |
1.7717 |
-0.5486 |
|
-0.5486 |
1.8337 |
-1.2249 |
| H5 |
1.3130 |
-1.7717 |
-0.5486 |
|
-0.5486 |
-1.8337 |
1.2249 |
Atom - Atom Distances (Å)
| |
S1 |
S2 |
S3 |
H4 |
H5 |
| S1 |
| 2.0528 |
2.0528 |
2.6053 |
2.6053 |
| S2 |
2.0528 |
| 3.2959 |
1.3289 |
3.6667 |
| S3 |
2.0528 |
3.2959 |
| 3.6667 |
1.3289 |
| H4 |
2.6053 |
1.3289 |
3.6667 |
| 4.4104 |
| H5 |
2.6053 |
3.6667 |
1.3289 |
4.4104 |
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Maximum atom distance is 4.4104Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
S1 |
S3 |
106.793 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
S2 |
H4 |
98.513 |
|
S1 |
S3 |
H5 |
98.513 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.