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Geometry for HSCH2SH (Methanedithiol) 1A C2

1910171554
InChI=1S/CH4S2/c2-1-3/h2-3H,1H2 INChIKey=INBDPOJZYZJUDA-UHFFFAOYSA-N

CCSD(T)/aug-cc-pVQZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7856   0.7855 0.0138 0.0000
S2 0.0000 1.5366 -0.1798   -0.1798 -0.0032 1.5366
S3 0.0000 -1.5366 -0.1798   -0.1798 -0.0032 -1.5366
H4 0.8808 -0.0527 1.4231   1.4073 0.9057 -0.0527
H5 -0.8808 0.0527 1.4231   1.4384 -0.8556 0.0527
H6 1.0917 1.2488 -0.9035   -0.9226 1.0756 1.2488
H7 -1.0917 -1.2488 -0.9035   -0.8841 -1.1074 -1.2488
Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C1 1.8147 1.8147 1.0886 1.0886 2.3674 2.3674
S2 1.8147 3.0731 2.4230 2.3552 1.3410 3.0780
S3 1.8147 3.0731 2.3552 2.4230 3.0780 1.3410
H4 1.0886 2.4230 2.3552 1.7648 2.6742 3.2764
H5 1.0886 2.3552 2.4230 1.7648 3.2764 2.6742
H6 2.3674 1.3410 3.0780 2.6742 3.2764 3.3174
H7 2.3674 3.0780 1.3410 3.2764 2.6742 3.3174
Maximum atom distance is 3.3174Å between atoms H6 and H7.
picture of Methanedithiol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S2 C1 S3 115.717
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 96.053 C1 S3 H7 96.053
S2 C1 H4 110.642 S2 C1 H5 105.697
S3 C1 H4 105.697 S3 C1 H5 110.642
H4 C1 H5 108.311

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