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Geometry for C2H4S (Thiirane) 1A1 C2V

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

B3PW91/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8598   0.8598 0.0000 0.0000
C2 0.0000 0.7394 -0.7901   -0.7901 0.7394 0.0000
C3 0.0000 -0.7394 -0.7901   -0.7901 -0.7394 0.0000
H4 -0.9132 1.2506 -1.0692   -1.0692 1.2506 -0.9132
H5 0.9132 1.2506 -1.0692   -1.0692 1.2506 0.9132
H6 0.9132 -1.2506 -1.0692   -1.0692 -1.2506 0.9132
H7 -0.9132 -1.2506 -1.0692   -1.0692 -1.2506 -0.9132
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8080 1.8080 2.4737 2.4737 2.4737 2.4737
C2 1.8080 1.4787 1.0831 1.0831 2.2072 2.2072
C3 1.8080 1.4787 2.2072 2.2072 1.0831 1.0831
H4 2.4737 1.0831 2.2072 1.8263 3.0970 2.5012
H5 2.4737 1.0831 2.2072 1.8263 2.5012 3.0970
H6 2.4737 2.2072 1.0831 3.0970 2.5012 1.8263
H7 2.4737 2.2072 1.0831 2.5012 3.0970 1.8263
Maximum atom distance is 3.0970Å 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 65.861 S1 C3 C2 65.861
C2 S1 C3 48.278
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.353 S1 C2 H5 115.353
S1 C3 H6 115.353 S1 C3 H7 115.353
C2 C3 H6 118.165 C2 C3 H7 118.165
C3 C2 H4 118.165 C3 C2 H5 118.165
H4 C2 H5 114.935 H6 C3 H7 114.935

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