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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 CH2SHCH2SH (1,2-Ethanedithiol)
1Ag C2H
1910171554
InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2 INChIKey=VYMPLPIFKRHAAC-UHFFFAOYSA-N
B3LYP/CEP-121G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7675 |
0.0000 |
|
0.4929 |
-0.5883 |
0.0000 |
| C2 |
0.0000 |
-0.7675 |
0.0000 |
|
-0.4929 |
0.5883 |
0.0000 |
| S3 |
1.8334 |
-1.3520 |
0.0000 |
|
-2.2736 |
-0.1412 |
0.0000 |
| S4 |
-1.8334 |
1.3520 |
0.0000 |
|
2.2736 |
0.1412 |
0.0000 |
| H5 |
1.5559 |
-2.7164 |
0.0000 |
|
-2.9372 |
1.0829 |
0.0000 |
| H6 |
-1.5559 |
2.7164 |
0.0000 |
|
2.9372 |
-1.0829 |
0.0000 |
| H7 |
-0.4861 |
-1.1626 |
0.8962 |
|
-0.3741 |
1.2033 |
0.8962 |
| H8 |
-0.4861 |
-1.1626 |
-0.8962 |
|
-0.3741 |
1.2033 |
-0.8962 |
| H9 |
0.4861 |
1.1626 |
0.8962 |
|
0.3741 |
-1.2033 |
0.8962 |
| H10 |
0.4861 |
1.1626 |
-0.8962 |
|
0.3741 |
-1.2033 |
-0.8962 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5350 |
2.8024 |
1.9243 |
3.8155 |
2.4938 |
2.1828 |
2.1828 |
1.0934 |
1.0934 |
| C2 |
1.5350 |
| 1.9243 |
2.8024 |
2.4938 |
3.8155 |
1.0934 |
1.0934 |
2.1828 |
2.1828 |
| S3 |
2.8024 |
1.9243 |
| 4.5560 |
1.3923 |
5.2952 |
2.4938 |
2.4938 |
2.9902 |
2.9902 |
| S4 |
1.9243 |
2.8024 |
4.5560 |
| 5.2952 |
1.3923 |
2.9902 |
2.9902 |
2.4938 |
2.4938 |
| H5 |
3.8155 |
2.4938 |
1.3923 |
5.2952 |
| 6.2609 |
2.7180 |
2.7180 |
4.1224 |
4.1224 |
| H6 |
2.4938 |
3.8155 |
5.2952 |
1.3923 |
6.2609 |
| 4.1224 |
4.1224 |
2.7180 |
2.7180 |
| H7 |
2.1828 |
1.0934 |
2.4938 |
2.9902 |
2.7180 |
4.1224 |
| 1.7924 |
2.5202 |
3.0926 |
| H8 |
2.1828 |
1.0934 |
2.4938 |
2.9902 |
2.7180 |
4.1224 |
1.7924 |
| 3.0926 |
2.5202 |
| H9 |
1.0934 |
2.1828 |
2.9902 |
2.4938 |
4.1224 |
2.7180 |
2.5202 |
3.0926 |
| 1.7924 |
| H10 |
1.0934 |
2.1828 |
2.9902 |
2.4938 |
4.1224 |
2.7180 |
3.0926 |
2.5202 |
1.7924 |
|
Maximum atom distance is 6.2609Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S3 |
107.684 |
|
C2 |
C1 |
S4 |
107.684 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.182 |
|
C1 |
C2 |
H8 |
111.182 |
|
C1 |
S4 |
H6 |
96.188 |
|
C2 |
C1 |
H9 |
111.182 |
|
C2 |
C1 |
H10 |
111.182 |
|
C2 |
S3 |
H5 |
96.188 |
|
S3 |
C2 |
H7 |
108.289 |
|
S3 |
C2 |
H8 |
108.289 |
|
S4 |
C1 |
H9 |
108.289 |
|
S4 |
C1 |
H10 |
108.289 |
|
H7 |
C2 |
H8 |
110.096 |
|
H9 |
C1 |
H10 |
110.096 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.