return to home page 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 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.
picture of 1,2-Ethanedithiol
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.