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Geometry for C3H4O2S (2H-Thiete-1,1-dioxide) 1A' C1

1910171554
InChI=1S/C3H4O2S/c4-6(5)2-1-3-6/h1-2H,3H2 INChIKey=SYHFISYHXDUGDV-UHFFFAOYSA-N

B1B95/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.2137 0.4492 0.0000   -0.1003 0.1887 0.4492
O2 0.5630 1.0927 1.2628   0.8510 1.0897 1.0927
O3 0.5630 1.0927 -1.2628   -1.3793 -0.0955 1.0927
C4 -1.4142 -0.2808 0.0000   0.6636 -1.2488 -0.2808
H5 -2.3977 0.1681 0.0000   1.1251 -2.1173 0.1681
C6 -0.9346 -1.5271 0.0000   0.4386 -0.8253 -1.5271
H7 -1.4784 -2.4645 0.0000   0.6938 -1.3055 -2.4645
C8 0.5630 -1.3587 0.0000   -0.2642 0.4971 -1.3587
H9 1.0825 -1.6869 0.9022   0.2887 1.3793 -1.6869
H10 1.0825 -1.6869 -0.9022   -1.3046 0.5325 -1.6869
Atom - Atom Distances (Å)
  S1 O2 O3 C4 H5 C6 H7 C8 H9 H10
S1 1.4598 1.4598 1.7840 2.6264 2.2856 3.3694 1.8413 2.4762 2.4762
O2 1.4598 2.5256 2.7186 3.3489 3.2712 4.2914 2.7575 2.8507 3.5614
O3 1.4598 2.5256 2.7186 3.3489 3.2712 4.2914 2.7575 3.5614 2.8507
C4 1.7840 2.7186 2.7186 1.0811 1.3354 2.1846 2.2519 3.0041 3.0041
H5 2.6264 3.3489 3.3489 1.0811 2.2393 2.7885 3.3311 4.0455 4.0455
C6 2.2856 3.2712 3.2712 1.3354 2.2393 1.0837 1.5070 2.2154 2.2154
H7 3.3694 4.2914 4.2914 2.1846 2.7885 1.0837 2.3217 2.8243 2.8243
C8 1.8413 2.7575 2.7575 2.2519 3.3311 1.5070 2.3217 1.0916 1.0916
H9 2.4762 2.8507 3.5614 3.0041 4.0455 2.2154 2.8243 1.0916 1.8043
H10 2.4762 3.5614 2.8507 3.0041 4.0455 2.2154 2.8243 1.0916 1.8043
Maximum atom distance is 4.2914Å between atoms O2 and H7.
picture of 2H-Thiete-1,1-dioxide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C4 C6 93.105 S1 C8 C6 85.482
O2 S1 O3 119.785 O2 S1 C4 113.499
O2 S1 C8 112.797 O3 S1 C4 113.499
O3 S1 C8 112.797 C4 S1 C8 76.783
C4 C6 C8 104.631
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C4 H5 131.312 S1 C8 H9 112.676
S1 C8 H10 112.676 C4 C6 H7 128.829
H5 C4 C6 135.584 C6 C8 H9 116.061
C6 C8 H10 116.061 H7 C6 C8 126.540
H9 C8 H10 111.478

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