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Geometry for C2H4S (Thiirane) 1A1 C2V

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

MP3=FULL/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8716   0.8716 0.0000 0.0000
C2 0.0000 0.7402 -0.8020   -0.8020 0.7402 0.0000
C3 0.0000 -0.7402 -0.8020   -0.8020 -0.7402 0.0000
H4 -0.9121 1.2451 -1.0802   -1.0802 1.2451 -0.9121
H5 0.9121 1.2451 -1.0802   -1.0802 1.2451 0.9121
H6 0.9121 -1.2451 -1.0802   -1.0802 -1.2451 0.9121
H7 -0.9121 -1.2451 -1.0802   -1.0802 -1.2451 -0.9121
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8300 1.8300 2.4883 2.4883 2.4883 2.4883
C2 1.8300 1.4805 1.0790 1.0790 2.2024 2.2024
C3 1.8300 1.4805 2.2024 2.2024 1.0790 1.0790
H4 2.4883 1.0790 2.2024 1.8242 3.0869 2.4902
H5 2.4883 1.0790 2.2024 1.8242 2.4902 3.0869
H6 2.4883 2.2024 1.0790 3.0869 2.4902 1.8242
H7 2.4883 2.2024 1.0790 2.4902 3.0869 1.8242
Maximum atom distance is 3.0869Å 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 66.141 S1 C3 C2 66.141
C2 S1 C3 47.719
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.151 S1 C2 H5 115.151
S1 C3 H6 115.151 S1 C3 H7 115.151
C2 C3 H6 117.899 C2 C3 H7 117.899
C3 C2 H4 117.899 C3 C2 H5 117.899
H4 C2 H5 115.418 H6 C3 H7 115.418

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