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Geometry for C2H4S (Thiirane) 1A1 C2V

1910171554
InChI=1S/C2H4S/c1-2-3-1/h1-2H2 INChIKey=VOVUARRWDCVURC-UHFFFAOYSA-N

HF/daug-cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8613   0.8613 0.0000 0.0000
C2 0.0000 0.7357 -0.7933   -0.7933 0.7357 0.0000
C3 0.0000 -0.7357 -0.7933   -0.7933 -0.7357 0.0000
H4 -0.9046 1.2433 -1.0653   -1.0653 1.2433 -0.9046
H5 0.9046 1.2433 -1.0653   -1.0653 1.2433 0.9046
H6 0.9046 -1.2433 -1.0653   -1.0653 -1.2433 0.9046
H7 -0.9046 -1.2433 -1.0653   -1.0653 -1.2433 -0.9046
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8108 1.8108 2.4649 2.4649 2.4649 2.4649
C2 1.8108 1.4715 1.0723 1.0723 2.1929 2.1929
C3 1.8108 1.4715 2.1929 2.1929 1.0723 1.0723
H4 2.4649 1.0723 2.1929 1.8092 3.0751 2.4865
H5 2.4649 1.0723 2.1929 1.8092 2.4865 3.0751
H6 2.4649 2.1929 1.0723 3.0751 2.4865 1.8092
H7 2.4649 2.1929 1.0723 2.4865 3.0751 1.8092
Maximum atom distance is 3.0751Å between atoms H4 and H6.
picture of Thiirane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 C3 66.027 S1 C3 C2 66.027
C2 S1 C3 47.947
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.095 S1 C2 H5 115.095
S1 C3 H6 115.095 S1 C3 H7 115.095
C2 C3 H6 118.249 C2 C3 H7 118.249
C3 C2 H4 118.249 C3 C2 H5 118.249
H4 C2 H5 115.040 H6 C3 H7 115.040

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