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Geometry for C2H4S (Thiirane) 1A1 C2V

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

CCSD(T)=FULL/daug-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 0.8660   0.8660 0.0000 0.0000
C2 0.0000 0.7407 -0.7979   -0.7979 0.7407 0.0000
C3 0.0000 -0.7407 -0.7979   -0.7979 -0.7407 0.0000
H4 -0.9141 1.2451 -1.0703   -1.0703 1.2451 -0.9141
H5 0.9141 1.2451 -1.0703   -1.0703 1.2451 0.9141
H6 0.9141 -1.2451 -1.0703   -1.0703 -1.2451 0.9141
H7 -0.9141 -1.2451 -1.0703   -1.0703 -1.2451 -0.9141
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8213 1.8213 2.4769 2.4769 2.4769 2.4769
C2 1.8213 1.4813 1.0789 1.0789 2.2029 2.2029
C3 1.8213 1.4813 2.2029 2.2029 1.0789 1.0789
H4 2.4769 1.0789 2.2029 1.8281 3.0891 2.4901
H5 2.4769 1.0789 2.2029 1.8281 2.4901 3.0891
H6 2.4769 2.2029 1.0789 3.0891 2.4901 1.8281
H7 2.4769 2.2029 1.0789 2.4901 3.0891 1.8281
Maximum atom distance is 3.0891Å 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 66.005 S1 C3 C2 66.005
C2 S1 C3 47.990
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 114.882 S1 C2 H5 114.882
S1 C3 H6 114.882 S1 C3 H7 114.882
C2 C3 H6 117.871 C2 C3 H7 117.871
C3 C2 H4 117.871 C3 C2 H5 117.871
H4 C2 H5 115.813 H6 C3 H7 115.813

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