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Geometry for C2H4S (Thiirane) 1A1 C2V

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

B3LYPultrafine/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8772   0.8772 0.0000 0.0000
C2 0.0000 0.7412 -0.8085   -0.8085 0.7412 0.0000
C3 0.0000 -0.7412 -0.8085   -0.8085 -0.7412 0.0000
H4 -0.9219 1.2618 -1.0836   -1.0836 1.2618 -0.9219
H5 0.9219 1.2618 -1.0836   -1.0836 1.2618 0.9219
H6 0.9219 -1.2618 -1.0836   -1.0836 -1.2618 0.9219
H7 -0.9219 -1.2618 -1.0836   -1.0836 -1.2618 -0.9219
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8414 1.8414 2.5073 2.5073 2.5073 2.5073
C2 1.8414 1.4824 1.0939 1.0939 2.2220 2.2220
C3 1.8414 1.4824 2.2220 2.2220 1.0939 1.0939
H4 2.5073 1.0939 2.2220 1.8439 3.1254 2.5235
H5 2.5073 1.0939 2.2220 1.8439 2.5235 3.1254
H6 2.5073 2.2220 1.0939 3.1254 2.5235 1.8439
H7 2.5073 2.2220 1.0939 2.5235 3.1254 1.8439
Maximum atom distance is 3.1254Å 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 66.265 S1 C3 C2 66.265
C2 S1 C3 47.471
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 114.946 S1 C2 H5 114.946
S1 C3 H6 114.946 S1 C3 H7 114.946
C2 C3 H6 118.416 C2 C3 H7 118.416
C3 C2 H4 118.416 C3 C2 H5 118.416
H4 C2 H5 114.873 H6 C3 H7 114.873

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