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Geometry for HSCH2SH (Methanedithiol) 1A C2

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

mPW1PW91/aug-cc-pVDZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7794   0.0000 0.7794 0.0000
S2 0.0000 1.5472 -0.1797   1.5469 -0.1797 -0.0287
S3 0.0000 -1.5472 -0.1797   -1.5469 -0.1797 0.0287
H4 0.8849 -0.0546 1.4225   -0.0382 1.4225 0.8857
H5 -0.8849 0.0546 1.4225   0.0382 1.4225 -0.8857
H6 1.1250 1.2875 -0.8858   1.3081 -0.8858 1.1009
H7 -1.1250 -1.2875 -0.8858   -1.3081 -0.8858 -1.1009
Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C1 1.8203 1.8203 1.0952 1.0952 2.3866 2.3866
S2 1.8203 3.0944 2.4322 2.3617 1.3534 3.1304
S3 1.8203 3.0944 2.3617 2.4322 3.1304 1.3534
H4 1.0952 2.4322 2.3617 1.7731 2.6808 3.2996
H5 1.0952 2.3617 2.4322 1.7731 3.2996 2.6808
H6 2.3866 1.3534 3.1304 2.6808 3.2996 3.4195
H7 2.3866 3.1304 1.3534 3.2996 2.6808 3.4195
Maximum atom distance is 3.4195Å 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 116.413
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 96.419 C1 S3 H7 96.419
S2 C1 H4 110.592 S2 C1 H5 105.485
S3 C1 H4 105.485 S3 C1 H5 110.592
H4 C1 H5 108.089

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