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Geometry for C2H4S (Thiirane) 1A1 C2V

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

CCSD/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 0.8646   0.8646 0.0000 0.0000
C2 0.0000 0.7446 -0.7932   -0.7932 0.7446 0.0000
C3 0.0000 -0.7446 -0.7932   -0.7932 -0.7446 0.0000
H4 -0.9169 1.2508 -1.0786   -1.0786 1.2508 -0.9169
H5 0.9169 1.2508 -1.0786   -1.0786 1.2508 0.9169
H6 0.9169 -1.2508 -1.0786   -1.0786 -1.2508 0.9169
H7 -0.9169 -1.2508 -1.0786   -1.0786 -1.2508 -0.9169
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8173 1.8173 2.4862 2.4862 2.4862 2.4862
C2 1.8173 1.4892 1.0856 1.0856 2.2144 2.2144
C3 1.8173 1.4892 2.2144 2.2144 1.0856 1.0856
H4 2.4862 1.0856 2.2144 1.8339 3.1017 2.5015
H5 2.4862 1.0856 2.2144 1.8339 2.5015 3.1017
H6 2.4862 2.2144 1.0856 3.1017 2.5015 1.8339
H7 2.4862 2.2144 1.0856 2.5015 3.1017 1.8339
Maximum atom distance is 3.1017Å 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 65.813 S1 C3 C2 65.813
C2 S1 C3 48.373
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.523 S1 C2 H5 115.523
S1 C3 H6 115.523 S1 C3 H7 115.523
C2 C3 H6 117.794 C2 C3 H7 117.794
C3 C2 H4 117.794 C3 C2 H5 117.794
H4 C2 H5 115.272 H6 C3 H7 115.272

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