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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

wB97X-D/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.2148 0.4471 0.0000   0.4955 0.0000 -0.0225
O2 0.5627 1.0916 1.2519   1.2279 1.2519 -0.0211
O3 0.5627 1.0916 -1.2519   1.2279 -1.2519 -0.0211
C4 -1.4128 -0.2823 0.0000   -0.9176 0.0000 -1.1108
H5 -2.3943 0.1615 0.0000   -0.9914 0.0000 -2.1854
C6 -0.9374 -1.5213 0.0000   -1.7838 0.0000 -0.1054
H7 -1.4808 -2.4542 0.0000   -2.8628 0.0000 -0.1424
C8 0.5627 -1.3569 0.0000   -0.9288 0.0000 1.1381
H9 1.0797 -1.6811 0.9003   -0.9695 0.9003 1.7470
H10 1.0797 -1.6811 -0.9003   -0.9695 -0.9003 1.7470
Atom - Atom Distances (Å)
  S1 O2 O3 C4 H5 C6 H7 C8 H9 H10
S1 1.4504 1.4504 1.7836 2.6247 2.2808 3.3604 1.8373 2.4673 2.4673
O2 1.4504 2.5038 2.7125 3.3431 3.2626 4.2797 2.7500 2.8422 3.5478
O3 1.4504 2.5038 2.7125 3.3431 3.2626 4.2797 2.7500 3.5478 2.8422
C4 1.7836 2.7125 2.7125 1.0772 1.3271 2.1730 2.2489 2.9966 2.9966
H5 2.6247 3.3431 3.3431 1.0772 2.2258 2.7706 3.3241 4.0342 4.0342
C6 2.2808 3.2626 3.2626 1.3271 2.2258 1.0797 1.5091 2.2147 2.2147
H7 3.3604 4.2797 4.2797 2.1730 2.7706 1.0797 2.3195 2.8222 2.8222
C8 1.8373 2.7500 2.7500 2.2489 3.3241 1.5091 2.3195 1.0876 1.0876
H9 2.4673 2.8422 3.5478 2.9966 4.0342 2.2147 2.8222 1.0876 1.8006
H10 2.4673 3.5478 2.8422 2.9966 4.0342 2.2147 2.8222 1.0876 1.8006
Maximum atom distance is 4.2797Å 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 93.145 S1 C8 C6 85.335
O2 S1 O3 119.340 O2 S1 C4 113.618
O2 S1 C8 113.010 O3 S1 C4 113.618
O3 S1 C8 113.010 C4 S1 C8 76.778
C4 C6 C8 104.742
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C4 H5 131.531 S1 C8 H9 112.498
S1 C8 H10 112.498 C4 C6 H7 128.784
H5 C4 C6 135.324 C6 C8 H9 116.109
C6 C8 H10 116.109 H7 C6 C8 126.474
H9 C8 H10 111.742

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