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Geometry for C2H4S (Thiirane) 1A1 C2V

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

QCISD(T)/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 0.8698   0.8698 0.0000 0.0000
C2 0.0000 0.7431 -0.8014   -0.8014 0.7431 0.0000
C3 0.0000 -0.7431 -0.8014   -0.8014 -0.7431 0.0000
H4 -0.9157 1.2510 -1.0751   -1.0751 1.2510 -0.9157
H5 0.9157 1.2510 -1.0751   -1.0751 1.2510 0.9157
H6 0.9157 -1.2510 -1.0751   -1.0751 -1.2510 0.9157
H7 -0.9157 -1.2510 -1.0751   -1.0751 -1.2510 -0.9157
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8289 1.8289 2.4872 2.4872 2.4872 2.4872
C2 1.8289 1.4862 1.0823 1.0823 2.2113 2.2113
C3 1.8289 1.4862 2.2113 2.2113 1.0823 1.0823
H4 2.4872 1.0823 2.2113 1.8313 3.1006 2.5020
H5 2.4872 1.0823 2.2113 1.8313 2.5020 3.1006
H6 2.4872 2.2113 1.0823 3.1006 2.5020 1.8313
H7 2.4872 2.2113 1.0823 2.5020 3.1006 1.8313
Maximum atom distance is 3.1006Å 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 66.027 S1 C3 C2 66.027
C2 S1 C3 47.946
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 114.947 S1 C2 H5 114.947
S1 C3 H6 114.947 S1 C3 H7 114.947
C2 C3 H6 117.988 C2 C3 H7 117.988
C3 C2 H4 117.988 C3 C2 H5 117.988
H4 C2 H5 115.569 H6 C3 H7 115.569

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