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 CH3SSH (Hydrogen methyl disulfide) 1A C1

1910171554
InChI=1S/CH4S2/c1-3-2/h2H,1H3 INChIKey=KFLNNVFDKSNGBW-UHFFFAOYSA-N

wB97X-D/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.6377 0.6967 -0.0060   1.6705 0.6127 0.0389
S2 -0.4887 -0.7100 0.0152   0.4520 -0.7340 0.0070
S3 1.3593 0.2409 -0.0875   -1.3436 0.3115 -0.1055
H4 1.5560 0.4471 1.2295   -1.5541 0.4975 1.2124
H5 -1.4802 1.3115 -0.8915   1.5606 1.2545 -0.8345
H6 -2.6401 0.2648 -0.0406   2.6504 0.1314 0.0116
H7 -1.5379 1.3012 0.8954   1.5845 1.2010 0.9523
Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C1 1.8164 3.0325 3.4334 1.0894 1.0921 1.0899
S2 1.8164 2.0808 2.6447 2.4272 2.3626 2.4331
S3 3.0325 2.0808 1.3475 3.1392 3.9997 3.2379
H4 3.4334 2.6447 1.3475 3.8032 4.3879 3.2270
H5 1.0894 2.4272 3.1392 3.8032 1.7790 1.7878
H6 1.0921 2.3626 3.9997 4.3879 1.7790 1.7791
H7 1.0899 2.4331 3.2379 3.2270 1.7878 1.7791
Maximum atom distance is 4.3879Å between atoms H4 and H6.
picture of Hydrogen methyl disulfide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 S3 101.964
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S2 C1 H5 110.796 S2 C1 H6 105.945
S2 C1 H7 111.222 S2 S3 H4 98.704
H5 C1 H6 109.277 H5 C1 H7 110.243
H6 C1 H7 109.245

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