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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/LANL2DZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7646 |
0.0000 |
|
0.4920 |
-0.5852 |
0.0000 |
| C2 |
0.0000 |
-0.7646 |
0.0000 |
|
-0.4920 |
0.5852 |
0.0000 |
| S3 |
1.8223 |
-1.3496 |
0.0000 |
|
-2.2633 |
-0.1396 |
0.0000 |
| S4 |
-1.8223 |
1.3496 |
0.0000 |
|
2.2633 |
0.1396 |
0.0000 |
| H5 |
1.5525 |
-2.7025 |
0.0000 |
|
-2.9274 |
1.0695 |
0.0000 |
| H6 |
-1.5525 |
2.7025 |
0.0000 |
|
2.9274 |
-1.0695 |
0.0000 |
| H7 |
-0.4882 |
-1.1581 |
0.8952 |
|
-0.3716 |
1.2006 |
0.8952 |
| H8 |
-0.4882 |
-1.1581 |
-0.8952 |
|
-0.3716 |
1.2006 |
-0.8952 |
| H9 |
0.4882 |
1.1581 |
0.8952 |
|
0.3716 |
-1.2006 |
0.8952 |
| H10 |
0.4882 |
1.1581 |
-0.8952 |
|
0.3716 |
-1.2006 |
-0.8952 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5292 |
2.7911 |
1.9139 |
3.7988 |
2.4831 |
2.1764 |
2.1764 |
1.0930 |
1.0930 |
| C2 |
1.5292 |
| 1.9139 |
2.7911 |
2.4831 |
3.7988 |
1.0930 |
1.0930 |
2.1764 |
2.1764 |
| S3 |
2.7911 |
1.9139 |
| 4.5352 |
1.3795 |
5.2734 |
2.4852 |
2.4852 |
2.9782 |
2.9782 |
| S4 |
1.9139 |
2.7911 |
4.5352 |
| 5.2734 |
1.3795 |
2.9782 |
2.9782 |
2.4852 |
2.4852 |
| H5 |
3.7988 |
2.4831 |
1.3795 |
5.2734 |
| 6.2333 |
2.7113 |
2.7113 |
4.1035 |
4.1035 |
| H6 |
2.4831 |
3.7988 |
5.2734 |
1.3795 |
6.2333 |
| 4.1035 |
4.1035 |
2.7113 |
2.7113 |
| H7 |
2.1764 |
1.0930 |
2.4852 |
2.9782 |
2.7113 |
4.1035 |
| 1.7905 |
2.5137 |
3.0861 |
| H8 |
2.1764 |
1.0930 |
2.4852 |
2.9782 |
2.7113 |
4.1035 |
1.7905 |
| 3.0861 |
2.5137 |
| H9 |
1.0930 |
2.1764 |
2.9782 |
2.4852 |
4.1035 |
2.7113 |
2.5137 |
3.0861 |
| 1.7905 |
| H10 |
1.0930 |
2.1764 |
2.9782 |
2.4852 |
4.1035 |
2.7113 |
3.0861 |
2.5137 |
1.7905 |
|
Maximum atom distance is 6.2333Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S3 |
107.799 |
|
C2 |
C1 |
S4 |
107.799 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.103 |
|
C1 |
C2 |
H8 |
111.103 |
|
C1 |
S4 |
H6 |
96.522 |
|
C2 |
C1 |
H9 |
111.103 |
|
C2 |
C1 |
H10 |
111.103 |
|
C2 |
S3 |
H5 |
96.522 |
|
S3 |
C2 |
H7 |
108.375 |
|
S3 |
C2 |
H8 |
108.375 |
|
S4 |
C1 |
H9 |
108.375 |
|
S4 |
C1 |
H10 |
108.375 |
|
H7 |
C2 |
H8 |
109.980 |
|
H9 |
C1 |
H10 |
109.980 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.