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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(T)/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 0.8693   0.8693 0.0000 0.0000
C2 0.0000 0.7431 -0.8008   -0.8008 0.7431 0.0000
C3 0.0000 -0.7431 -0.8008   -0.8008 -0.7431 0.0000
H4 -0.9155 1.2507 -1.0750   -1.0750 1.2507 -0.9155
H5 0.9155 1.2507 -1.0750   -1.0750 1.2507 0.9155
H6 0.9155 -1.2507 -1.0750   -1.0750 -1.2507 0.9155
H7 -0.9155 -1.2507 -1.0750   -1.0750 -1.2507 -0.9155
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8280 1.8280 2.4865 2.4865 2.4865 2.4865
C2 1.8280 1.4862 1.0821 1.0821 2.2110 2.2110
C3 1.8280 1.4862 2.2110 2.2110 1.0821 1.0821
H4 2.4865 1.0821 2.2110 1.8310 3.1000 2.5015
H5 2.4865 1.0821 2.2110 1.8310 2.5015 3.1000
H6 2.4865 2.2110 1.0821 3.1000 2.5015 1.8310
H7 2.4865 2.2110 1.0821 2.5015 3.1000 1.8310
Maximum atom distance is 3.1000Å 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 66.013 S1 C3 C2 66.013
C2 S1 C3 47.973
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 114.976 S1 C2 H5 114.976
S1 C3 H6 114.976 S1 C3 H7 114.976
C2 C3 H6 117.976 C2 C3 H7 117.976
C3 C2 H4 117.976 C3 C2 H5 117.976
H4 C2 H5 115.559 H6 C3 H7 115.559

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