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Geometry for CH3SSH (Hydrogen methyl disulfide) 1A C1

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

B3PW91/Def2TZVPP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.6506 0.6710 -0.0049   1.6785 0.5966 0.0411
S2 -0.4671 -0.6964 0.0152   0.4355 -0.7167 0.0058
S3 1.3460 0.2437 -0.0881   -1.3321 0.3057 -0.1055
H4 1.5628 0.4437 1.2278   -1.5643 0.4828 1.2110
H5 -1.5116 1.2908 -0.8886   1.5835 1.2435 -0.8288
H6 -2.6387 0.2078 -0.0420   2.6457 0.0907 0.0097
H7 -1.5714 1.2741 0.8980   1.6091 1.1802 0.9575
Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C1 1.8086 3.0281 3.4493 1.0883 1.0919 1.0887
S2 1.8086 2.0450 2.6250 2.4201 2.3530 2.4251
S3 3.0281 2.0450 1.3486 3.1470 3.9852 3.2473
H4 3.4493 2.6250 1.3486 3.8274 4.3956 3.2590
H5 1.0883 2.4201 3.1470 3.8274 1.7777 1.7877
H6 1.0919 2.3530 3.9852 4.3956 1.7777 1.7776
H7 1.0887 2.4251 3.2473 3.2590 1.7877 1.7776
Maximum atom distance is 4.3956Å 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 103.419
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S2 C1 H5 110.858 S2 C1 H6 105.772
S2 C1 H7 111.216 S2 S3 H4 99.286
H5 C1 H6 109.248 H5 C1 H7 110.405
H6 C1 H7 109.212

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