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Geometry for C2H4S (Thiirane) 1A1 C2V

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

wB97X-D/aug-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 0.8637   0.8637 0.0000 0.0000
C2 0.0000 0.7377 -0.7945   -0.7945 0.7377 0.0000
C3 0.0000 -0.7377 -0.7945   -0.7945 -0.7377 0.0000
H4 -0.9122 1.2478 -1.0716   -1.0716 1.2478 -0.9122
H5 0.9122 1.2478 -1.0716   -1.0716 1.2478 0.9122
H6 0.9122 -1.2478 -1.0716   -1.0716 -1.2478 0.9122
H7 -0.9122 -1.2478 -1.0716   -1.0716 -1.2478 -0.9122
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8149 1.8149 2.4768 2.4768 2.4768 2.4768
C2 1.8149 1.4754 1.0813 1.0813 2.2025 2.2025
C3 1.8149 1.4754 2.2025 2.2025 1.0813 1.0813
H4 2.4768 1.0813 2.2025 1.8244 3.0914 2.4957
H5 2.4768 1.0813 2.2025 1.8244 2.4957 3.0914
H6 2.4768 2.2025 1.0813 3.0914 2.4957 1.8244
H7 2.4768 2.2025 1.0813 2.4957 3.0914 1.8244
Maximum atom distance is 3.0914Å 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 66.017 S1 C3 C2 66.017
C2 S1 C3 47.966
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.210 S1 C2 H5 115.210
S1 C3 H6 115.210 S1 C3 H7 115.210
C2 C3 H6 118.151 C2 C3 H7 118.151
C3 C2 H4 118.151 C3 C2 H5 118.151
H4 C2 H5 115.051 H6 C3 H7 115.051

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