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Geometry for C2H4S (Thiirane) 1A1 C2V

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

B2PLYP=FULLultrafine/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 0.8703   0.8703 0.0000 0.0000
C2 0.0000 0.7401 -0.8004   -0.8004 0.7401 0.0000
C3 0.0000 -0.7401 -0.8004   -0.8004 -0.7401 0.0000
H4 -0.9126 1.2516 -1.0800   -1.0800 1.2516 -0.9126
H5 0.9126 1.2516 -1.0800   -1.0800 1.2516 0.9126
H6 0.9126 -1.2516 -1.0800   -1.0800 -1.2516 0.9126
H7 -0.9126 -1.2516 -1.0800   -1.0800 -1.2516 -0.9126
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8273 1.8273 2.4906 2.4906 2.4906 2.4906
C2 1.8273 1.4801 1.0829 1.0829 2.2086 2.2086
C3 1.8273 1.4801 2.2086 2.2086 1.0829 1.0829
H4 2.4906 1.0829 2.2086 1.8252 3.0980 2.5033
H5 2.4906 1.0829 2.2086 1.8252 2.5033 3.0980
H6 2.4906 2.2086 1.0829 3.0980 2.5033 1.8252
H7 2.4906 2.2086 1.0829 2.5033 3.0980 1.8252
Maximum atom distance is 3.0980Å 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 66.109 S1 C3 C2 66.109
C2 S1 C3 47.782
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.302 S1 C2 H5 115.302
S1 C3 H6 115.302 S1 C3 H7 115.302
C2 C3 H6 118.190 C2 C3 H7 118.190
C3 C2 H4 118.190 C3 C2 H5 118.190
H4 C2 H5 114.857 H6 C3 H7 114.857

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