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Geometry for C2H4S (Thiirane) 1A1 C2V

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

B97D3/aug-cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8696   0.8696 0.0000 0.0000
C2 0.0000 0.7414 -0.8009   -0.8009 0.7414 0.0000
C3 0.0000 -0.7414 -0.8009   -0.8009 -0.7414 0.0000
H4 -0.9163 1.2563 -1.0755   -1.0755 1.2563 -0.9163
H5 0.9163 1.2563 -1.0755   -1.0755 1.2563 0.9163
H6 0.9163 -1.2563 -1.0755   -1.0755 -1.2563 0.9163
H7 -0.9163 -1.2563 -1.0755   -1.0755 -1.2563 -0.9163
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8276 1.8276 2.4902 2.4902 2.4902 2.4902
C2 1.8276 1.4828 1.0863 1.0863 2.2149 2.2149
C3 1.8276 1.4828 2.2149 2.2149 1.0863 1.0863
H4 2.4902 1.0863 2.2149 1.8326 3.1099 2.5125
H5 2.4902 1.0863 2.2149 1.8326 2.5125 3.1099
H6 2.4902 2.2149 1.0863 3.1099 2.5125 1.8326
H7 2.4902 2.2149 1.0863 2.5125 3.1099 1.8326
Maximum atom distance is 3.1099Å 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 66.067 S1 C3 C2 66.067
C2 S1 C3 47.866
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.042 S1 C2 H5 115.042
S1 C3 H6 115.042 S1 C3 H7 115.042
C2 C3 H6 118.291 C2 C3 H7 118.291
C3 C2 H4 118.291 C3 C2 H5 118.291
H4 C2 H5 115.023 H6 C3 H7 115.023

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