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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/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 0.8657   0.8657 0.0000 0.0000
C2 0.0000 0.7397 -0.7959   -0.7959 0.7397 0.0000
C3 0.0000 -0.7397 -0.7959   -0.7959 -0.7397 0.0000
H4 -0.9113 1.2514 -1.0752   -1.0752 1.2514 -0.9113
H5 0.9113 1.2514 -1.0752   -1.0752 1.2514 0.9113
H6 0.9113 -1.2514 -1.0752   -1.0752 -1.2514 0.9113
H7 -0.9113 -1.2514 -1.0752   -1.0752 -1.2514 -0.9113
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8188 1.8188 2.4826 2.4826 2.4826 2.4826
C2 1.8188 1.4793 1.0818 1.0818 2.2075 2.2075
C3 1.8188 1.4793 2.2075 2.2075 1.0818 1.0818
H4 2.4826 1.0818 2.2075 1.8226 3.0961 2.5028
H5 2.4826 1.0818 2.2075 1.8226 2.5028 3.0961
H6 2.4826 2.2075 1.0818 3.0961 2.5028 1.8226
H7 2.4826 2.2075 1.0818 2.5028 3.0961 1.8226
Maximum atom distance is 3.0961Å 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 66.003 S1 C3 C2 66.003
C2 S1 C3 47.994
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.354 S1 C2 H5 115.354
S1 C3 H6 115.354 S1 C3 H7 115.354
C2 C3 H6 118.232 C2 C3 H7 118.232
C3 C2 H4 118.232 C3 C2 H5 118.232
H4 C2 H5 114.783 H6 C3 H7 114.783

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