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Geometry for C2H4S (Thiirane) 1A1 C2V

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

PBE1PBE/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 0.8604   0.8604 0.0000 0.0000
C2 0.0000 0.7382 -0.7915   -0.7915 0.7382 0.0000
C3 0.0000 -0.7382 -0.7915   -0.7915 -0.7382 0.0000
H4 -0.9142 1.2494 -1.0669   -1.0669 1.2494 -0.9142
H5 0.9142 1.2494 -1.0669   -1.0669 1.2494 0.9142
H6 0.9142 -1.2494 -1.0669   -1.0669 -1.2494 0.9142
H7 -0.9142 -1.2494 -1.0669   -1.0669 -1.2494 -0.9142
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8093 1.8093 2.4720 2.4720 2.4720 2.4720
C2 1.8093 1.4764 1.0830 1.0830 2.2050 2.2050
C3 1.8093 1.4764 2.2050 2.2050 1.0830 1.0830
H4 2.4720 1.0830 2.2050 1.8284 3.0962 2.4987
H5 2.4720 1.0830 2.2050 1.8284 2.4987 3.0962
H6 2.4720 2.2050 1.0830 3.0962 2.4987 1.8284
H7 2.4720 2.2050 1.0830 2.4987 3.0962 1.8284
Maximum atom distance is 3.0962Å 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 65.921 S1 C3 C2 65.921
C2 S1 C3 48.158
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.131 S1 C2 H5 115.131
S1 C3 H6 115.131 S1 C3 H7 115.131
C2 C3 H6 118.163 C2 C3 H7 118.163
C3 C2 H4 118.163 C3 C2 H5 118.163
H4 C2 H5 115.162 H6 C3 H7 115.162

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