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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

PBEPBEultrafine/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.6707 0.6876 -0.0058   -1.6370 0.7641 -0.0180
S2 -0.4821 -0.7085 0.0166   -0.5143 -0.6856 -0.0075
S3 1.3705 0.2443 -0.0896   1.3816 0.1826 -0.0613
H4 1.5982 0.4638 1.2421   1.5956 0.3623 1.2786
H5 -1.5215 1.3173 -0.8956   -1.4435 1.4055 -0.8908
H6 -2.6714 0.2248 -0.0522   -2.6570 0.3491 -0.0915
H7 -1.5961 1.2948 0.9095   -1.5508 1.3471 0.9118
Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C1 1.8337 3.0745 3.5061 1.1003 1.1036 1.1009
S2 1.8337 2.0860 2.6840 2.4528 2.3810 2.4600
S3 3.0745 2.0860 1.3688 3.1882 4.0422 3.3019
H4 3.5061 2.6840 1.3688 3.8769 4.4679 3.3173
H5 1.1003 2.4528 3.1882 3.8769 1.7965 1.8067
H6 1.1036 2.3810 4.0422 4.4679 1.7965 1.7961
H7 1.1009 2.4600 3.3019 3.3173 1.8067 1.7961
Maximum atom distance is 4.4679Å 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 103.137
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S2 C1 H5 110.962 S2 C1 H6 105.605
S2 C1 H7 111.463 S2 S3 H4 99.872
H5 C1 H6 109.206 H5 C1 H7 110.335
H6 C1 H7 109.129

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