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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

HF/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 -0.0184 0.4868 0.0000   0.0000 -0.0184 0.4868
O2 -0.0184 1.2141 1.2230   1.2230 -0.0166 1.2141
O3 -0.0184 1.2141 -1.2230   -1.2229 -0.0202 1.2141
C4 -1.1023 -0.9008 0.0000   0.0016 -1.1023 -0.9008
H5 -2.1679 -0.9662 0.0000   0.0032 -2.1679 -0.9662
C6 -0.1161 -1.7696 0.0000   0.0002 -0.1161 -1.7696
H7 -0.1603 -2.8399 0.0000   0.0002 -0.1603 -2.8399
C8 1.1274 -0.9130 0.0000   -0.0017 1.1274 -0.9130
H9 1.7323 -0.9541 0.8926   0.8900 1.7336 -0.9541
H10 1.7323 -0.9541 -0.8926   -0.8951 1.7310 -0.9541
Atom - Atom Distances (Å)
  S1 O2 O3 C4 H5 C6 H7 C8 H9 H10
S1 1.4229 1.4229 1.7607 2.5945 2.2585 3.3297 1.8090 2.4368 2.4368
O2 1.4229 2.4459 2.6727 3.2970 3.2261 4.2368 2.7080 2.8063 3.4988
O3 1.4229 2.4459 2.6727 3.2970 3.2261 4.2368 2.7080 3.4988 2.8063
C4 1.7607 2.6727 2.6727 1.0676 1.3143 2.1559 2.2298 2.9723 2.9723
H5 2.5945 3.2970 3.2970 1.0676 2.2035 2.7462 3.2958 4.0011 4.0011
C6 2.2585 3.2261 3.2261 1.3143 2.2035 1.0712 1.5100 2.2087 2.2087
H7 3.3297 4.2368 4.2368 2.1559 2.7462 1.0712 2.3176 2.8169 2.8169
C8 1.8090 2.7080 2.7080 2.2298 3.2958 1.5100 2.3176 1.0790 1.0790
H9 2.4368 2.8063 3.4988 2.9723 4.0011 2.2087 2.8169 1.0790 1.7851
H10 2.4368 3.4988 2.8063 2.9723 4.0011 2.2087 2.8169 1.0790 1.7851
Maximum atom distance is 4.2368Å 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 93.383 S1 C8 C6 85.254
O2 S1 O3 118.516 O2 S1 C4 113.755
O2 S1 C8 113.300 O3 S1 C4 113.755
O3 S1 C8 113.300 C4 S1 C8 77.299
C4 C6 C8 104.064
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C4 H5 131.511 S1 C8 H9 112.615
S1 C8 H10 112.615 C4 C6 H7 129.017
H5 C4 C6 135.106 C6 C8 H9 116.108
C6 C8 H10 116.108 H7 C6 C8 126.919
H9 C8 H10 111.631

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