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Geometry for C2H4S (Thiirane) 1A1 C2V

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

B97D3/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8765   0.8765 0.0000 0.0000
C2 0.0000 0.7417 -0.8075   -0.8075 0.7417 0.0000
C3 0.0000 -0.7417 -0.8075   -0.8075 -0.7417 0.0000
H4 -0.9171 1.2576 -1.0832   -1.0832 1.2576 -0.9171
H5 0.9171 1.2576 -1.0832   -1.0832 1.2576 0.9171
H6 0.9171 -1.2576 -1.0832   -1.0832 -1.2576 0.9171
H7 -0.9171 -1.2576 -1.0832   -1.0832 -1.2576 -0.9171
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8401 1.8401 2.5026 2.5026 2.5026 2.5026
C2 1.8401 1.4834 1.0877 1.0877 2.2168 2.2168
C3 1.8401 1.4834 2.2168 2.2168 1.0877 1.0877
H4 2.5026 1.0877 2.2168 1.8342 3.1129 2.5151
H5 2.5026 1.0877 2.2168 1.8342 2.5151 3.1129
H6 2.5026 2.2168 1.0877 3.1129 2.5151 1.8342
H7 2.5026 2.2168 1.0877 2.5151 3.1129 1.8342
Maximum atom distance is 3.1129Å 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 66.230 S1 C3 C2 66.230
C2 S1 C3 47.541
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.031 S1 C2 H5 115.031
S1 C3 H6 115.031 S1 C3 H7 115.031
C2 C3 H6 118.312 C2 C3 H7 118.312
C3 C2 H4 118.312 C3 C2 H5 118.312
H4 C2 H5 114.940 H6 C3 H7 114.940

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