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Geometry for C2H4S (Thiirane) 1A1 C2V

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

PBEPBE/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8733   0.8733 0.0000 0.0000
C2 0.0000 0.7456 -0.8028   -0.8028 0.7456 0.0000
C3 0.0000 -0.7456 -0.8028   -0.8028 -0.7456 0.0000
H4 -0.9225 1.2643 -1.0849   -1.0849 1.2643 -0.9225
H5 0.9225 1.2643 -1.0849   -1.0849 1.2643 0.9225
H6 0.9225 -1.2643 -1.0849   -1.0849 -1.2643 0.9225
H7 -0.9225 -1.2643 -1.0849   -1.0849 -1.2643 -0.9225
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8345 1.8345 2.5069 2.5069 2.5069 2.5069
C2 1.8345 1.4913 1.0953 1.0953 2.2295 2.2295
C3 1.8345 1.4913 2.2295 2.2295 1.0953 1.0953
H4 2.5069 1.0953 2.2295 1.8450 3.1303 2.5287
H5 2.5069 1.0953 2.2295 1.8450 2.5287 3.1303
H6 2.5069 2.2295 1.0953 3.1303 2.5287 1.8450
H7 2.5069 2.2295 1.0953 2.5287 3.1303 1.8450
Maximum atom distance is 3.1303Å 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 66.017 S1 C3 C2 66.017
C2 S1 C3 47.965
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.330 S1 C2 H5 115.330
S1 C3 H6 115.330 S1 C3 H7 115.330
C2 C3 H6 118.266 C2 C3 H7 118.266
C3 C2 H4 118.266 C3 C2 H5 118.266
H4 C2 H5 114.756 H6 C3 H7 114.756

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