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Geometry for C2H4S (Thiirane) 1A1 C2V

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

B3LYP/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8748   0.8748 0.0000 0.0000
C2 0.0000 0.7395 -0.8065   -0.8065 0.7395 0.0000
C3 0.0000 -0.7395 -0.8065   -0.8065 -0.7395 0.0000
H4 -0.9140 1.2537 -1.0797   -1.0797 1.2537 -0.9140
H5 0.9140 1.2537 -1.0797   -1.0797 1.2537 0.9140
H6 0.9140 -1.2537 -1.0797   -1.0797 -1.2537 0.9140
H7 -0.9140 -1.2537 -1.0797   -1.0797 -1.2537 -0.9140
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8367 1.8367 2.4955 2.4955 2.4955 2.4955
C2 1.8367 1.4790 1.0837 1.0837 2.2098 2.2098
C3 1.8367 1.4790 2.2098 2.2098 1.0837 1.0837
H4 2.4955 1.0837 2.2098 1.8280 3.1031 2.5074
H5 2.4955 1.0837 2.2098 1.8280 2.5074 3.1031
H6 2.4955 2.2098 1.0837 3.1031 2.5074 1.8280
H7 2.4955 2.2098 1.0837 2.5074 3.1031 1.8280
Maximum atom distance is 3.1031Å 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 66.258 S1 C3 C2 66.258
C2 S1 C3 47.485
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 114.950 S1 C2 H5 114.950
S1 C3 H6 114.950 S1 C3 H7 114.950
C2 C3 H6 118.325 C2 C3 H7 118.325
C3 C2 H4 118.325 C3 C2 H5 118.325
H4 C2 H5 114.999 H6 C3 H7 114.999

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