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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

QCISD/6-31G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7629 0.0000   0.7507 -0.1359 0.0000
C2 0.0000 -0.7629 0.0000   -0.7507 0.1359 0.0000
S3 1.7373 -1.3449 0.0000   -1.0139 1.9491 0.0000
S4 -1.7373 1.3449 0.0000   1.0139 -1.9491 0.0000
H5 1.4510 -2.6619 0.0000   -2.3608 1.9020 0.0000
H6 -1.4510 2.6619 0.0000   2.3608 -1.9020 0.0000
H7 -0.5162 -1.1370 0.8902   -1.2108 -0.3054 0.8902
H8 -0.5162 -1.1370 -0.8902   -1.2108 -0.3054 -0.8902
H9 0.5162 1.1370 0.8902   1.2108 0.3054 0.8902
H10 0.5162 1.1370 -0.8902   1.2108 0.3054 -0.8902
Atom - Atom Distances (Å)
  C1 C2 S3 S4 H5 H6 H7 H8 H9 H10
C1 1.5257 2.7315 1.8322 3.7194 2.3899 2.1606 2.1606 1.0949 1.0949
C2 1.5257 1.8322 2.7315 2.3899 3.7194 1.0949 1.0949 2.1606 2.1606
S3 2.7315 1.8322 4.3941 1.3478 5.1205 2.4319 2.4319 2.9057 2.9057
S4 1.8322 2.7315 4.3941 5.1205 1.3478 2.9057 2.9057 2.4319 2.4319
H5 3.7194 2.3899 1.3478 5.1205 6.0633 2.6433 2.6433 4.0122 4.0122
H6 2.3899 3.7194 5.1205 1.3478 6.0633 4.0122 4.0122 2.6433 2.6433
H7 2.1606 1.0949 2.4319 2.9057 2.6433 4.0122 1.7803 2.4974 3.0670
H8 2.1606 1.0949 2.4319 2.9057 2.6433 4.0122 1.7803 3.0670 2.4974
H9 1.0949 2.1606 2.9057 2.4319 4.0122 2.6433 2.4974 3.0670 1.7803
H10 1.0949 2.1606 2.9057 2.4319 4.0122 2.6433 3.0670 2.4974 1.7803
Maximum atom distance is 6.0633Å 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 108.520 C2 C1 S4 108.520
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.982 C1 C2 H8 109.982
C1 S4 H6 96.253 C2 C1 H9 109.982
C2 C1 H10 109.982 C2 S3 H5 96.253
S3 C2 H7 109.785 S3 C2 H8 109.785
S4 C1 H9 109.785 S4 C1 H10 109.785
H7 C2 H8 108.780 H9 C1 H10 108.780

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