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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

B3PW91/6-31G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7614 0.0000   0.4954 -0.5782 0.0000
C2 0.0000 -0.7614 0.0000   -0.4954 0.5782 0.0000
S3 1.7424 -1.3382 0.0000   -2.1938 -0.1174 0.0000
S4 -1.7424 1.3382 0.0000   2.1938 0.1174 0.0000
H5 1.4656 -2.6570 0.0000   -2.8417 1.0641 0.0000
H6 -1.4656 2.6570 0.0000   2.8417 -1.0641 0.0000
H7 -0.5120 -1.1389 0.8902   -0.3522 1.1980 0.8902
H8 -0.5120 -1.1389 -0.8902   -0.3522 1.1980 -0.8902
H9 0.5120 1.1389 0.8902   0.3522 -1.1980 0.8902
H10 0.5120 1.1389 -0.8902   0.3522 -1.1980 -0.8902
Atom - Atom Distances (Å)
  C1 C2 S3 S4 H5 H6 H7 H8 H9 H10
C1 1.5229 2.7284 1.8353 3.7194 2.3961 2.1600 2.1600 1.0941 1.0941
C2 1.5229 1.8353 2.7284 2.3961 3.7194 1.0941 1.0941 2.1600 2.1600
S3 2.7284 1.8353 4.3939 1.3475 5.1237 2.4319 2.4319 2.9056 2.9056
S4 1.8353 2.7284 4.3939 5.1237 1.3475 2.9056 2.9056 2.4319 2.4319
H5 3.7194 2.3961 1.3475 5.1237 6.0688 2.6472 2.6472 4.0138 4.0138
H6 2.3961 3.7194 5.1237 1.3475 6.0688 4.0138 4.0138 2.6472 2.6472
H7 2.1600 1.0941 2.4319 2.9056 2.6472 4.0138 1.7803 2.4974 3.0670
H8 2.1600 1.0941 2.4319 2.9056 2.6472 4.0138 1.7803 3.0670 2.4974
H9 1.0941 2.1600 2.9056 2.4319 4.0138 2.6472 2.4974 3.0670 1.7803
H10 1.0941 2.1600 2.9056 2.4319 4.0138 2.6472 3.0670 2.4974 1.7803
Maximum atom distance is 6.0688Å 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 108.316 C2 C1 S4 108.316
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.183 C1 C2 H8 110.183
C1 S4 H6 96.465 C2 C1 H9 110.183
C2 C1 H10 110.183 C2 S3 H5 96.465
S3 C2 H7 109.621 S3 C2 H8 109.621
S4 C1 H9 109.621 S4 C1 H10 109.621
H7 C2 H8 108.904 H9 C1 H10 108.904

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.