|
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 HSSSH (trisulfane)
1A C2 trans
1910171554
InChI=1S/H2S3/c1-3-2/h1-2H INChIKey=KBMBVTRWEAAZEY-UHFFFAOYSA-N
B3LYP/LANL2DZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.9368 |
|
0.9364 |
-0.0242 |
0.0000 |
| S2 |
0.0000 |
1.8385 |
-0.4303 |
|
-0.4301 |
0.0111 |
1.8385 |
| S3 |
0.0000 |
-1.8385 |
-0.4303 |
|
-0.4301 |
0.0111 |
-1.8385 |
| H4 |
-1.3717 |
1.9073 |
-0.6097 |
|
-0.6450 |
-1.3555 |
1.9073 |
| H5 |
1.3717 |
-1.9073 |
-0.6097 |
|
-0.5740 |
1.3870 |
-1.9073 |
Atom - Atom Distances (Å)
| |
S1 |
S2 |
S3 |
H4 |
H5 |
| S1 |
| 2.2911 |
2.2911 |
2.8126 |
2.8126 |
| S2 |
2.2911 |
| 3.6770 |
1.3851 |
3.9931 |
| S3 |
2.2911 |
3.6770 |
| 3.9931 |
1.3851 |
| H4 |
2.8126 |
1.3851 |
3.9931 |
| 4.6986 |
| H5 |
2.8126 |
3.9931 |
1.3851 |
4.6986 |
|
Maximum atom distance is 4.6986Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
S1 |
S3 |
106.735 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
S2 |
H4 |
96.726 |
|
S1 |
S3 |
H5 |
96.726 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.