|
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 HSCH2SH (Methanedithiol)
1A C2
1910171554
InChI=1S/CH4S2/c2-1-3/h2-3H,1H2 INChIKey=INBDPOJZYZJUDA-UHFFFAOYSA-N
CCSD(T)=FULL/daug-cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7849 |
|
0.7848 |
0.0142 |
0.0000 |
| S2 |
0.0000 |
1.5359 |
-0.1801 |
|
-0.1800 |
-0.0033 |
1.5359 |
| S3 |
0.0000 |
-1.5359 |
-0.1801 |
|
-0.1800 |
-0.0033 |
-1.5359 |
| H4 |
0.8783 |
-0.0505 |
1.4194 |
|
1.4032 |
0.9039 |
-0.0505 |
| H5 |
-0.8783 |
0.0505 |
1.4194 |
|
1.4351 |
-0.8525 |
0.0505 |
| H6 |
1.0963 |
1.2449 |
-0.8931 |
|
-0.9128 |
1.0799 |
1.2449 |
| H7 |
-1.0963 |
-1.2449 |
-0.8931 |
|
-0.8731 |
-1.1123 |
-1.2449 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
| 1.8139 |
1.8139 |
1.0847 |
1.0847 |
2.3596 |
2.3596 |
| S2 |
1.8139 |
| 3.0719 |
2.4180 |
2.3530 |
1.3398 |
3.0730 |
| S3 |
1.8139 |
3.0719 |
| 2.3530 |
2.4180 |
3.0730 |
1.3398 |
| H4 |
1.0847 |
2.4180 |
2.3530 |
| 1.7596 |
2.6596 |
3.2670 |
| H5 |
1.0847 |
2.3530 |
2.4180 |
1.7596 |
| 3.2670 |
2.6596 |
| H6 |
2.3596 |
1.3398 |
3.0730 |
2.6596 |
3.2670 |
| 3.3177 |
| H7 |
2.3596 |
3.0730 |
1.3398 |
3.2670 |
2.6596 |
3.3177 |
|
Maximum atom distance is 3.3177Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
S3 |
115.719 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H6 |
95.694 |
|
C1 |
S3 |
H7 |
95.694 |
|
S2 |
C1 |
H4 |
110.522 |
|
S2 |
C1 |
H5 |
105.770 |
|
S3 |
C1 |
H4 |
105.770 |
|
S3 |
C1 |
H5 |
110.522 |
|
H4 |
C1 |
H5 |
108.405 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.