return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

LSDA/6-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 -0.0000 -0.9362 -0.2996   -0.0000 0.9558 -0.2299
O2 -0.0001 -0.8611 1.3157   -0.0001 0.7619 1.3755
O3 1.4351 0.1216 -0.7708   1.4351 -0.0645 -0.7777
O4 -1.4351 0.1217 -0.7709   -1.4351 -0.0646 -0.7778
C5 1.8182 1.0322 0.2776   1.8182 -1.0498 0.2009
C6 -1.8181 1.0323 0.2776   -1.8181 -1.0499 0.2008
H7 1.4046 2.0388 0.0870   1.4046 -2.0397 -0.0633
H8 -2.9190 1.0654 0.2841   -2.9190 -1.0835 0.2049
H9 1.4626 0.6630 1.2649   1.4626 -0.7544 1.2127
H10 2.9191 1.0656 0.2836   2.9191 -1.0836 0.2044
H11 -1.4620 0.6633 1.2648   -1.4620 -0.7546 1.2125
H12 -1.4048 2.0390 0.0867   -1.4048 -2.0399 -0.0636
Atom - Atom Distances (Å)
  S1 O2 O3 O4 C5 C6 H7 H8 H9 H10 H11 H12
S1 1.6171 1.8441 1.8441 2.7412 2.7411 3.3126 3.5872 2.6730 3.5874 2.6726 3.3128
O2 1.6171 2.7164 2.7164 2.8228 2.8227 3.4485 3.6463 2.1130 3.6468 2.1126 3.4487
O3 1.8441 2.7164 2.8702 1.4405 3.5372 2.1006 4.5784 2.1067 2.0507 3.5819 3.5322
O4 1.8441 2.7164 2.8702 3.5373 1.4406 3.5320 2.0508 3.5825 4.5785 2.1066 2.1006
C5 2.7412 2.8228 1.4405 3.5373 3.6363 1.1049 4.7374 1.1124 1.1014 3.4453 3.3820
C6 2.7411 2.8227 3.5372 1.4406 3.6363 3.3816 1.1014 3.4459 4.7374 1.1124 1.1049
H7 3.3126 3.4485 2.1006 3.5320 1.1049 3.3816 4.4362 1.8121 1.8110 3.3906 2.8094
H8 3.5872 3.6463 4.5784 2.0508 4.7374 1.1014 4.4362 4.5081 5.8382 1.8018 1.8110
H9 2.6730 2.1130 2.1067 3.5825 1.1124 3.4459 1.8121 4.5081 1.8018 2.9246 3.3916
H10 3.5874 3.6468 2.0507 4.5785 1.1014 4.7374 1.8110 5.8382 1.8018 4.5076 4.4365
H11 2.6726 2.1126 3.5819 2.1066 3.4453 1.1124 3.3906 1.8018 2.9246 4.5076 1.8121
H12 3.3128 3.4487 3.5322 2.1006 3.3820 1.1049 2.8094 1.8110 3.3916 4.4365 1.8121
Maximum atom distance is 5.8382Å 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 112.557 S1 O4 C6 112.552
O2 S1 O3 103.215 O2 S1 O4 103.214
O3 S1 O4 102.194
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 110.538 O3 C5 H9 110.558
O3 C5 H10 106.797 O4 C6 H8 106.804
O4 C6 H11 110.553 O4 C6 H12 110.535
H7 C5 H9 109.618 H7 C5 H10 110.333
H8 C6 H11 108.949 H8 C6 H12 110.335
H9 C5 H10 108.950 H11 C6 H12 109.619

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