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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

PBEPBE/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.2184 0.4587 0.0000   -0.1003 0.1940 0.4587
O2 0.5643 1.1077 1.2702   0.8691 1.0846 1.1077
O3 0.5643 1.1077 -1.2702   -1.3875 -0.0821 1.1077
C4 -1.4258 -0.2936 0.0000   0.6548 -1.2665 -0.2936
H5 -2.4202 0.1457 0.0000   1.1115 -2.1499 0.1457
C6 -0.9378 -1.5423 0.0000   0.4307 -0.8331 -1.5423
H7 -1.4842 -2.4853 0.0000   0.6816 -1.3184 -2.4853
C8 0.5643 -1.3816 0.0000   -0.2592 0.5013 -1.3816
H9 1.0886 -1.7090 0.9068   0.3056 1.3835 -1.7090
H10 1.0886 -1.7090 -0.9068   -1.3055 0.5505 -1.7090
Atom - Atom Distances (Å)
  S1 O2 O3 C4 H5 C6 H7 C8 H9 H10
S1 1.4677 1.4677 1.8081 2.6571 2.3110 3.4009 1.8725 2.5057 2.5057
O2 1.4677 2.5403 2.7454 3.3832 3.3003 4.3266 2.7946 2.8880 3.5983
O3 1.4677 2.5403 2.7454 3.3832 3.3003 4.3266 2.7946 3.5983 2.8880
C4 1.8081 2.7454 2.7454 1.0871 1.3407 2.1925 2.2681 3.0245 3.0245
H5 2.6571 3.3832 3.3832 1.0871 2.2465 2.7925 3.3526 4.0711 4.0711
C6 2.3110 3.3003 3.3003 1.3407 2.2465 1.0898 1.5107 2.2263 2.2263
H7 3.4009 4.3266 4.3266 2.1925 2.7925 1.0898 2.3269 2.8362 2.8362
C8 1.8725 2.7946 2.7946 2.2681 3.3526 1.5107 2.3269 1.0975 1.0975
H9 2.5057 2.8880 3.5983 3.0245 4.0711 2.2263 2.8362 1.0975 1.8137
H10 2.5057 3.5983 2.8880 3.0245 4.0711 2.2263 2.8362 1.0975 1.8137
Maximum atom distance is 4.3266Å 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 93.240 S1 C8 C6 85.463
O2 S1 O3 119.859 O2 S1 C4 113.469
O2 S1 C8 113.021 O3 S1 C4 113.469
O3 S1 C8 113.021 C4 S1 C8 76.060
C4 C6 C8 105.237
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C4 H5 131.582 S1 C8 H9 112.423
S1 C8 H10 112.423 C4 C6 H7 128.568
H5 C4 C6 135.178 C6 C8 H9 116.312
C6 C8 H10 116.312 H7 C6 C8 126.196
H9 C8 H10 111.443

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