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Geometry for C2H4S (Thiirane) 1A1 C2V

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

CISD/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8564   0.8564 0.0000 0.0000
C2 0.0000 0.7386 -0.7867   -0.7867 0.7386 0.0000
C3 0.0000 -0.7386 -0.7867   -0.7867 -0.7386 0.0000
H4 -0.9072 1.2421 -1.0653   -1.0653 1.2421 -0.9072
H5 0.9072 1.2421 -1.0653   -1.0653 1.2421 0.9072
H6 0.9072 -1.2421 -1.0653   -1.0653 -1.2421 0.9072
H7 -0.9072 -1.2421 -1.0653   -1.0653 -1.2421 -0.9072
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8015 1.8015 2.4614 2.4614 2.4614 2.4614
C2 1.8015 1.4772 1.0743 1.0743 2.1963 2.1963
C3 1.8015 1.4772 2.1963 2.1963 1.0743 1.0743
H4 2.4614 1.0743 2.1963 1.8144 3.0762 2.4841
H5 2.4614 1.0743 2.1963 1.8144 2.4841 3.0762
H6 2.4614 2.1963 1.0743 3.0762 2.4841 1.8144
H7 2.4614 2.1963 1.0743 2.4841 3.0762 1.8144
Maximum atom distance is 3.0762Å 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 65.795 S1 C3 C2 65.795
C2 S1 C3 48.410
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.383 S1 C2 H5 115.383
S1 C3 H6 115.383 S1 C3 H7 115.383
C2 C3 H6 117.946 C2 C3 H7 117.946
C3 C2 H4 117.946 C3 C2 H5 117.946
H4 C2 H5 115.230 H6 C3 H7 115.230

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