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Geometry for C2H4S (Thiirane) 1A1 C2V

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

B2PLYP=FULL/6-311+G(3df,2p)


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 0.7389 -0.7963   -0.7963 0.7389 0.0000
C3 0.0000 -0.7389 -0.7963   -0.7963 -0.7389 0.0000
H4 -0.9117 1.2488 -1.0701   -1.0701 1.2488 -0.9117
H5 0.9117 1.2488 -1.0701   -1.0701 1.2488 0.9117
H6 0.9117 -1.2488 -1.0701   -1.0701 -1.2488 0.9117
H7 -0.9117 -1.2488 -1.0701   -1.0701 -1.2488 -0.9117
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8180 1.8180 2.4768 2.4768 2.4768 2.4768
C2 1.8180 1.4777 1.0799 1.0799 2.2039 2.2039
C3 1.8180 1.4777 2.2039 2.2039 1.0799 1.0799
H4 2.4768 1.0799 2.2039 1.8234 3.0925 2.4977
H5 2.4768 1.0799 2.2039 1.8234 2.4977 3.0925
H6 2.4768 2.2039 1.0799 3.0925 2.4977 1.8234
H7 2.4768 2.2039 1.0799 2.4977 3.0925 1.8234
Maximum atom distance is 3.0925Å 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 66.020 S1 C3 C2 66.020
C2 S1 C3 47.960
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.058 S1 C2 H5 115.058
S1 C3 H6 115.058 S1 C3 H7 115.058
C2 C3 H6 118.179 C2 C3 H7 118.179
C3 C2 H4 118.179 C3 C2 H5 118.179
H4 C2 H5 115.181 H6 C3 H7 115.181

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