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Geometry for C3H6S (Thietane) 1A' CS

1910171554
InChI=1S/C3H6S/c1-2-4-3-1/h1-3H2 INChIKey=XSROQCDVUIHRSI-UHFFFAOYSA-N

B97D3/daug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.3599 1.0410 0.0000   -0.0978 0.3463 1.0410
C2 -0.2183 -0.3046 1.1501   1.1661 0.1025 -0.3046
C3 -0.2183 -0.3046 -1.1501   -1.0475 -0.5226 -0.3046
C4 -0.2183 -1.3319 0.0000   0.0593 -0.2100 -1.3319
H5 -1.2115 -0.0626 1.5365   1.8079 -0.7484 -0.0626
H6 0.4704 -0.4724 1.9793   1.7770 0.9906 -0.4724
H7 -1.2115 -0.0626 -1.5365   -1.1495 -1.5835 -0.0626
H8 0.4704 -0.4724 -1.9793   -2.0327 -0.0852 -0.4724
H9 -1.0587 -2.0339 0.0000   0.2877 -1.0188 -2.0339
H10 0.7121 -1.9057 0.0000   -0.1935 0.6853 -1.9057
Atom - Atom Distances (Å)
  S1 C2 C3 C4 H5 H6 H7 H8 H9 H10
S1 1.8622 1.8622 2.4423 2.4593 2.4941 2.4593 2.4941 3.3864 2.9677
C2 1.8622 2.3001 1.5420 1.0929 1.0909 2.8745 3.2087 2.2404 2.1798
C3 1.8622 2.3001 1.5420 2.8745 3.2087 1.0929 1.0909 2.2404 2.1798
C4 2.4423 1.5420 1.5420 2.2268 2.2651 2.2268 2.2651 1.0950 1.0931
H5 2.4593 1.0929 2.8745 2.2268 1.7868 3.0730 3.9189 2.5040 3.0754
H6 2.4941 1.0909 3.2087 2.2651 1.7868 3.9189 3.9587 2.9486 2.4557
H7 2.4593 2.8745 1.0929 2.2268 3.0730 3.9189 1.7868 2.5040 3.0754
H8 2.4941 3.2087 1.0909 2.2651 3.9189 3.9587 1.7868 2.9486 2.4557
H9 3.3864 2.2404 2.2404 1.0950 2.5040 2.9486 2.5040 2.9486 1.7754
H10 2.9677 2.1798 2.1798 1.0931 3.0754 2.4557 3.0754 2.4557 1.7754
Maximum atom distance is 3.9587Å between atoms H6 and H8.
picture of Thietane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 C4 91.191 S1 C3 C4 91.191
C2 S1 C3 76.282 C2 C4 C3 96.457
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H5 109.909 S1 C2 H6 112.622
S1 C3 H7 109.909 S1 C3 H8 112.622
C2 C4 H9 115.282 C2 C4 H10 110.468
C3 C4 H9 115.282 C3 C4 H10 110.468
C4 C2 H5 114.281 C4 C2 H6 117.677
C4 C3 H7 114.281 C4 C3 H8 117.677
H5 C2 H6 109.813 H7 C3 H8 109.813
H9 C4 H10 108.464

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