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Geometry for C2H6O3S (Sulfurous acid, dimethyl ester) 1A' C1

1910171554
InChI=1S/C2H6O3S/c1-4-6(3)5-2/h1-2H3 INChIKey=BDUPRNVPXOHWIL-UHFFFAOYSA-N

B1B95/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 -0.0232 0.5946 -0.4820   -0.0091 0.5590 -0.5232
O2 -0.0509 1.3324 0.7720   -0.0482 1.3843 0.6747
O3 -0.8779 -0.7883 -0.2086   -0.8832 -0.7924 -0.1666
O4 1.3841 -0.1629 -0.6254   1.3919 -0.2206 -0.5895
C5 -2.2123 -0.5642 0.2342   -2.2218 -0.5242 0.2374
C6 1.9147 -0.7929 0.5488   1.8970 -0.7708 0.6349
H7 -2.6417 -1.5459 0.4035   -2.6646 -1.4870 0.4687
H8 2.9610 -0.9760 0.3338   2.9444 -0.9792 0.4506
H9 -2.2206 0.0075 1.1589   -2.2382 0.1118 1.1190
H10 -2.7974 -0.0447 -0.5256   -2.7891 -0.0541 -0.5668
H11 1.8178 -0.1318 1.4054   1.7940 -0.0496 1.4408
H12 1.3959 -1.7285 0.7335   1.3650 -1.6858 0.8769
Atom - Atom Distances (Å)
  S1 O2 O3 O4 C5 C6 H7 H8 H9 H10 H11 H12
S1 1.4552 1.6485 1.6047 2.5783 2.5967 3.4959 3.4696 2.8045 2.8471 2.7348 2.9813
O2 1.4552 2.4785 2.4995 2.9254 2.9034 3.8900 3.8199 2.5715 3.3351 2.4570 3.3858
O3 1.6485 2.4785 2.3836 1.4237 2.8935 2.0148 3.8816 2.0751 2.0827 3.2098 2.6347
O4 1.6047 2.4995 2.3836 3.7194 1.4343 4.3793 2.0168 4.0258 4.1844 2.0768 2.0731
C5 2.5783 2.9254 1.4237 3.7194 4.1452 1.0847 5.1906 1.0872 1.0906 4.2190 3.8241
C6 2.5967 2.9034 2.8935 1.4343 4.1452 4.6204 1.0838 4.2559 4.8905 1.0864 1.0857
H7 3.4959 3.8900 2.0148 4.3793 1.0847 4.6204 5.6320 1.7779 1.7723 4.7844 4.0551
H8 3.4696 3.8199 3.8816 2.0168 5.1906 1.0838 5.6320 5.3382 5.8961 1.7799 1.7820
H9 2.8045 2.5715 2.0751 4.0258 1.0872 4.2559 1.7779 5.3382 1.7812 4.0483 4.0340
H10 2.8471 3.3351 2.0827 4.1844 1.0906 4.8905 1.7723 5.8961 1.7812 5.0036 4.6908
H11 2.7348 2.4570 3.2098 2.0768 4.2190 1.0864 4.7844 1.7799 4.0483 5.0036 1.7830
H12 2.9813 3.3858 2.6347 2.0731 3.8241 1.0857 4.0551 1.7820 4.0340 4.6908 1.7830
Maximum atom distance is 5.8961Å between atoms H8 and H10.
picture of Sulfurous acid, dimethyl ester
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 O3 C5 113.921 S1 O4 C6 117.295
O2 S1 O3 105.820 O2 S1 O4 109.451
O3 S1 O4 94.218
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 106.089 O3 C5 H9 110.762
O3 C5 H10 111.167 O4 C6 H8 105.599
O4 C6 H11 110.195 O4 C6 H12 109.941
H7 C5 H9 109.885 H7 C5 H10 109.116
H8 C6 H11 110.204 H8 C6 H12 110.454
H9 C5 H10 109.748 H11 C6 H12 110.349

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