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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/3-21G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.9403   0.9403 0.0000 0.0000
C2 0.0000 0.7466 -0.8784   -0.8784 0.7466 0.0000
C3 0.0000 -0.7466 -0.8784   -0.8784 -0.7466 0.0000
H4 -0.9228 1.2627 -1.1263   -1.1263 1.2627 -0.9228
H5 0.9228 1.2627 -1.1263   -1.1263 1.2627 0.9228
H6 0.9228 -1.2627 -1.1263   -1.1263 -1.2627 0.9228
H7 -0.9228 -1.2627 -1.1263   -1.1263 -1.2627 -0.9228
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.9660 1.9660 2.5917 2.5917 2.5917 2.5917
C2 1.9660 1.4932 1.0860 1.0860 2.2249 2.2249
C3 1.9660 1.4932 2.2249 2.2249 1.0860 1.0860
H4 2.5917 1.0860 2.2249 1.8457 3.1279 2.5253
H5 2.5917 1.0860 2.2249 1.8457 2.5253 3.1279
H6 2.5917 2.2249 1.0860 3.1279 2.5253 1.8457
H7 2.5917 2.2249 1.0860 2.5253 3.1279 1.8457
Maximum atom distance is 3.1279Å 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 67.681 S1 C3 C2 67.681
C2 S1 C3 44.638
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 113.056 S1 C2 H5 113.056
S1 C3 H6 113.056 S1 C3 H7 113.056
C2 C3 H6 118.371 C2 C3 H7 118.371
C3 C2 H4 118.371 C3 C2 H5 118.371
H4 C2 H5 116.371 H6 C3 H7 116.371

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