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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)/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8773   0.8773 0.0000 0.0000
C2 0.0000 0.7424 -0.8078   -0.8078 0.7424 0.0000
C3 0.0000 -0.7424 -0.8078   -0.8078 -0.7424 0.0000
H4 -0.9159 1.2500 -1.0859   -1.0859 1.2500 -0.9159
H5 0.9159 1.2500 -1.0859   -1.0859 1.2500 0.9159
H6 0.9159 -1.2500 -1.0859   -1.0859 -1.2500 0.9159
H7 -0.9159 -1.2500 -1.0859   -1.0859 -1.2500 -0.9159
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8415 1.8415 2.5012 2.5012 2.5012 2.5012
C2 1.8415 1.4849 1.0835 1.0835 2.2105 2.2105
C3 1.8415 1.4849 2.2105 2.2105 1.0835 1.0835
H4 2.5012 1.0835 2.2105 1.8318 3.0993 2.5001
H5 2.5012 1.0835 2.2105 1.8318 2.5001 3.0993
H6 2.5012 2.2105 1.0835 3.0993 2.5001 1.8318
H7 2.5012 2.2105 1.0835 2.5001 3.0993 1.8318
Maximum atom distance is 3.0993Å 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 66.223 S1 C3 C2 66.223
C2 S1 C3 47.554
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.072 S1 C2 H5 115.072
S1 C3 H6 115.072 S1 C3 H7 115.072
C2 C3 H6 117.937 C2 C3 H7 117.937
C3 C2 H4 117.937 C3 C2 H5 117.937
H4 C2 H5 115.421 H6 C3 H7 115.421

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