|
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' CS cis
1910171554
InChI=1S/H2S3/c1-3-2/h1-2H INChIKey=KBMBVTRWEAAZEY-UHFFFAOYSA-N
QCISD(T)=FULL/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
-0.0540 |
0.8721 |
0.0000 |
|
0.0420 |
0.8711 |
-0.0540 |
| S2 |
-0.0540 |
-0.4040 |
1.6858 |
|
1.6644 |
-0.4848 |
-0.0540 |
| S3 |
-0.0540 |
-0.4040 |
-1.6858 |
|
-1.7033 |
-0.3223 |
-0.0540 |
| H4 |
1.2951 |
-0.5132 |
1.8073 |
|
1.7805 |
-0.5998 |
1.2951 |
| H5 |
1.2951 |
-0.5132 |
-1.8073 |
|
-1.8300 |
-0.4255 |
1.2951 |
Atom - Atom Distances (Å)
| |
S1 |
S2 |
S3 |
H4 |
H5 |
| S1 |
| 2.1144 |
2.1144 |
2.6468 |
2.6468 |
| S2 |
2.1144 |
| 3.3716 |
1.3589 |
3.7462 |
| S3 |
2.1144 |
3.3716 |
| 3.7462 |
1.3589 |
| H4 |
2.6468 |
1.3589 |
3.7462 |
| 3.6147 |
| H5 |
2.6468 |
3.7462 |
1.3589 |
3.6147 |
|
Maximum atom distance is 3.7462Å
between atoms S2 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
S1 |
S3 |
105.749 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
S2 |
H4 |
96.882 |
|
S1 |
S3 |
H5 |
96.882 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.