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Geometry for C2H4S (Thiirane) 1A1 C2V

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

PBEPBEultrafine/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8741   0.8741 0.0000 0.0000
C2 0.0000 0.7446 -0.8034   -0.8034 0.7446 0.0000
C3 0.0000 -0.7446 -0.8034   -0.8034 -0.7446 0.0000
H4 -0.9223 1.2643 -1.0862   -1.0862 1.2643 -0.9223
H5 0.9223 1.2643 -1.0862   -1.0862 1.2643 0.9223
H6 0.9223 -1.2643 -1.0862   -1.0862 -1.2643 0.9223
H7 -0.9223 -1.2643 -1.0862   -1.0862 -1.2643 -0.9223
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8353 1.8353 2.5083 2.5083 2.5083 2.5083
C2 1.8353 1.4892 1.0958 1.0958 2.2285 2.2285
C3 1.8353 1.4892 2.2285 2.2285 1.0958 1.0958
H4 2.5083 1.0958 2.2285 1.8445 3.1299 2.5286
H5 2.5083 1.0958 2.2285 1.8445 2.5286 3.1299
H6 2.5083 2.2285 1.0958 3.1299 2.5286 1.8445
H7 2.5083 2.2285 1.0958 2.5286 3.1299 1.8445
Maximum atom distance is 3.1299Å 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 66.064 S1 C3 C2 66.064
C2 S1 C3 47.872
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.364 S1 C2 H5 115.364
S1 C3 H6 115.364 S1 C3 H7 115.364
C2 C3 H6 118.313 C2 C3 H7 118.313
C3 C2 H4 118.313 C3 C2 H5 118.313
H4 C2 H5 114.635 H6 C3 H7 114.635

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