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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/CEP-121G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 1.2482   1.2482 0.0000 0.0000
C2 0.0000 0.7477 -0.5406   -0.5406 0.7477 0.0000
C3 0.0000 -0.7477 -0.5406   -0.5406 -0.7477 0.0000
H4 -0.9185 1.2709 -0.7911   -0.7911 1.2709 -0.9185
H5 0.9185 1.2709 -0.7911   -0.7911 1.2709 0.9185
H6 0.9185 -1.2709 -0.7911   -0.7911 -1.2709 0.9185
H7 -0.9185 -1.2709 -0.7911   -0.7911 -1.2709 -0.9185
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.9389 1.9389 2.5725 2.5725 2.5725 2.5725
C2 1.9389 1.4954 1.0863 1.0863 2.2318 2.2318
C3 1.9389 1.4954 2.2318 2.2318 1.0863 1.0863
H4 2.5725 1.0863 2.2318 1.8369 3.1361 2.5417
H5 2.5725 1.0863 2.2318 1.8369 2.5417 3.1361
H6 2.5725 2.2318 1.0863 3.1361 2.5417 1.8369
H7 2.5725 2.2318 1.0863 2.5417 3.1361 1.8369
Maximum atom distance is 3.1361Å 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 67.316 S1 C3 C2 67.316
C2 S1 C3 45.367
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 113.481 S1 C2 H5 113.481
S1 C3 H6 113.481 S1 C3 H7 113.481
C2 C3 H6 118.791 C2 C3 H7 118.791
C3 C2 H4 118.791 C3 C2 H5 118.791
H4 C2 H5 115.454 H6 C3 H7 115.454

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