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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/aug-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 0.8648   0.8648 0.0000 0.0000
C2 0.0000 0.7409 -0.7959   -0.7959 0.7409 0.0000
C3 0.0000 -0.7409 -0.7959   -0.7959 -0.7409 0.0000
H4 -0.9128 1.2508 -1.0718   -1.0718 1.2508 -0.9128
H5 0.9128 1.2508 -1.0718   -1.0718 1.2508 0.9128
H6 0.9128 -1.2508 -1.0718   -1.0718 -1.2508 0.9128
H7 -0.9128 -1.2508 -1.0718   -1.0718 -1.2508 -0.9128
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8185 1.8185 2.4795 2.4795 2.4795 2.4795
C2 1.8185 1.4819 1.0813 1.0813 2.2082 2.2082
C3 1.8185 1.4819 2.2082 2.2082 1.0813 1.0813
H4 2.4795 1.0813 2.2082 1.8256 3.0968 2.5015
H5 2.4795 1.0813 2.2082 1.8256 2.5015 3.0968
H6 2.4795 2.2082 1.0813 3.0968 2.5015 1.8256
H7 2.4795 2.2082 1.0813 2.5015 3.0968 1.8256
Maximum atom distance is 3.0968Å 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 65.956 S1 C3 C2 65.956
C2 S1 C3 48.088
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.157 S1 C2 H5 115.157
S1 C3 H6 115.157 S1 C3 H7 115.157
C2 C3 H6 118.131 C2 C3 H7 118.131
C3 C2 H4 118.131 C3 C2 H5 118.131
H4 C2 H5 115.164 H6 C3 H7 115.164

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