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Geometry for C2H4S (Thiirane) 1A1 C2V

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

G4
This model chemistry uses a geometry from B3LYP/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8712   0.8712 0.0000 0.0000
C2 0.0000 0.7409 -0.8024   -0.8024 0.7409 0.0000
C3 0.0000 -0.7409 -0.8024   -0.8024 -0.7409 0.0000
H4 -0.9141 1.2567 -1.0777   -1.0777 1.2567 -0.9141
H5 0.9141 1.2567 -1.0777   -1.0777 1.2567 0.9141
H6 0.9141 -1.2567 -1.0777   -1.0777 -1.2567 0.9141
H7 -0.9141 -1.2567 -1.0777   -1.0777 -1.2567 -0.9141
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8303 1.8303 2.4927 2.4927 2.4927 2.4927
C2 1.8303 1.4818 1.0851 1.0851 2.2140 2.2140
C3 1.8303 1.4818 2.2140 2.2140 1.0851 1.0851
H4 2.4927 1.0851 2.2140 1.8283 3.1081 2.5135
H5 2.4927 1.0851 2.2140 1.8283 2.5135 3.1081
H6 2.4927 2.2140 1.0851 3.1081 2.5135 1.8283
H7 2.4927 2.2140 1.0851 2.5135 3.1081 1.8283
Maximum atom distance is 3.1081Å 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 66.019 S1 C3 C2 66.019
C2 S1 C3 47.962
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.320 S1 C2 H5 115.320
S1 C3 H6 115.320 S1 C3 H7 115.320
C2 C3 H6 118.315 C2 C3 H7 118.315
C3 C2 H4 118.315 C3 C2 H5 118.315
H4 C2 H5 114.699 H6 C3 H7 114.699

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