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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=FULL/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 0.8680   0.8680 0.0000 0.0000
C2 0.0000 0.7385 -0.8001   -0.8001 0.7385 0.0000
C3 0.0000 -0.7385 -0.8001   -0.8001 -0.7385 0.0000
H4 -0.9112 1.2478 -1.0718   -1.0718 1.2478 -0.9112
H5 0.9112 1.2478 -1.0718   -1.0718 1.2478 0.9112
H6 0.9112 -1.2478 -1.0718   -1.0718 -1.2478 0.9112
H7 -0.9112 -1.2478 -1.0718   -1.0718 -1.2478 -0.9112
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8243 1.8243 2.4800 2.4800 2.4800 2.4800
C2 1.8243 1.4770 1.0787 1.0787 2.2022 2.2022
C3 1.8243 1.4770 2.2022 2.2022 1.0787 1.0787
H4 2.4800 1.0787 2.2022 1.8224 3.0902 2.4957
H5 2.4800 1.0787 2.2022 1.8224 2.4957 3.0902
H6 2.4800 2.2022 1.0787 3.0902 2.4957 1.8224
H7 2.4800 2.2022 1.0787 2.4957 3.0902 1.8224
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 66.120 S1 C3 C2 66.120
C2 S1 C3 47.759
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 114.929 S1 C2 H5 114.929
S1 C3 H6 114.929 S1 C3 H7 114.929
C2 C3 H6 118.176 C2 C3 H7 118.176
C3 C2 H4 118.176 C3 C2 H5 118.176
H4 C2 H5 115.289 H6 C3 H7 115.289

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