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 H2SO3 (Sulfurous acid) 1A' CS

1910171554
InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3) INChIKey=LSNNMFCWUKXFEE-UHFFFAOYSA-N

MP3/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.2962 0.3396 0.0000   0.1986 0.2755 0.2962
O2 -1.0288 0.9347 0.0000   0.5465 0.7582 -1.0288
O3 0.2962 -0.6958 1.2402   0.5992 -1.2897 0.2962
O4 0.2962 -0.6958 -1.2402   -1.4130 0.1607 0.2962
H5 -0.6245 -0.8893 1.4521   0.6580 -1.5705 -0.6245
H6 -0.6245 -0.8893 -1.4521   -1.6980 0.1277 -0.6245
Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S1 1.4525 1.6157 1.6157 2.1134 2.1134
O2 1.4525 2.4398 2.4398 2.3662 2.3662
O3 1.6157 2.4398 2.4805 0.9644 2.8520
O4 1.6157 2.4398 2.4805 2.8520 0.9644
H5 2.1134 2.3662 0.9644 2.8520 2.9042
H6 2.1134 2.3662 2.8520 0.9644 2.9042
Maximum atom distance is 2.9042Å between atoms H5 and H6.
picture of Sulfurous acid
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 S1 O3 105.222 O2 S1 O4 105.222
O3 S1 O4 100.283
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 O3 H5 107.289 S1 O4 H6 107.289

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