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Geometry for C2H4S (Thiirane) 1A1 C2V

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

B2PLYP=FULL/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 0.8699   0.8699 0.0000 0.0000
C2 0.0000 0.7402 -0.8008   -0.8008 0.7402 0.0000
C3 0.0000 -0.7402 -0.8008   -0.8008 -0.7402 0.0000
H4 -0.9143 1.2501 -1.0772   -1.0772 1.2501 -0.9143
H5 0.9143 1.2501 -1.0772   -1.0772 1.2501 0.9143
H6 0.9143 -1.2501 -1.0772   -1.0772 -1.2501 0.9143
H7 -0.9143 -1.2501 -1.0772   -1.0772 -1.2501 -0.9143
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8273 1.8273 2.4879 2.4879 2.4879 2.4879
C2 1.8273 1.4804 1.0827 1.0827 2.2076 2.2076
C3 1.8273 1.4804 2.2076 2.2076 1.0827 1.0827
H4 2.4879 1.0827 2.2076 1.8285 3.0975 2.5002
H5 2.4879 1.0827 2.2076 1.8285 2.5002 3.0975
H6 2.4879 2.2076 1.0827 3.0975 2.5002 1.8285
H7 2.4879 2.2076 1.0827 2.5002 3.0975 1.8285
Maximum atom distance is 3.0975Å 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 66.104 S1 C3 C2 66.104
C2 S1 C3 47.792
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.097 S1 C2 H5 115.097
S1 C3 H6 115.097 S1 C3 H7 115.097
C2 C3 H6 118.094 C2 C3 H7 118.094
C3 C2 H4 118.094 C3 C2 H5 118.094
H4 C2 H5 115.223 H6 C3 H7 115.223

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