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Geometry for C2H4S (Thiirane) 1A1 C2V

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

MP2/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 0.8713   0.8713 0.0000 0.0000
C2 0.0000 0.7391 -0.8023   -0.8023 0.7391 0.0000
C3 0.0000 -0.7391 -0.8023   -0.8023 -0.7391 0.0000
H4 -0.9144 1.2454 -1.0785   -1.0785 1.2454 -0.9144
H5 0.9144 1.2454 -1.0785   -1.0785 1.2454 0.9144
H6 0.9144 -1.2454 -1.0785   -1.0785 -1.2454 0.9144
H7 -0.9144 -1.2454 -1.0785   -1.0785 -1.2454 -0.9144
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8295 1.8295 2.4878 2.4878 2.4878 2.4878
C2 1.8295 1.4781 1.0812 1.0812 2.2024 2.2024
C3 1.8295 1.4781 2.2024 2.2024 1.0812 1.0812
H4 2.4878 1.0812 2.2024 1.8289 3.0902 2.4909
H5 2.4878 1.0812 2.2024 1.8289 2.4909 3.0902
H6 2.4878 2.2024 1.0812 3.0902 2.4909 1.8289
H7 2.4878 2.2024 1.0812 2.4909 3.0902 1.8289
Maximum atom distance is 3.0902Å 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 66.174 S1 C3 C2 66.174
C2 S1 C3 47.653
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.020 S1 C2 H5 115.020
S1 C3 H6 115.020 S1 C3 H7 115.020
C2 C3 H6 117.929 C2 C3 H7 117.929
C3 C2 H4 117.929 C3 C2 H5 117.929
H4 C2 H5 115.512 H6 C3 H7 115.512

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