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 H2SO4 (Sulfuric acid) 1A C1

1910171554
InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4) INChIKey=QAOWNCQODCNURD-UHFFFAOYSA-N

QCISD(T)/6-31G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.1663   0.0000 0.0000 0.1663
O2 0.0000 1.2838 0.8342   0.4909 -1.1862 0.8342
O3 0.0000 -1.2838 0.8342   -0.4909 1.1862 0.8342
O4 1.2582 0.0445 -0.8600   -1.1456 -0.5223 -0.8600
O5 -1.2582 -0.0445 -0.8600   1.1456 0.5223 -0.8600
H6 1.4630 -0.8775 -1.1235   -1.6874 0.2514 -1.1235
H7 -1.4630 0.8775 -1.1235   1.6874 -0.2514 -1.1235
Atom - Atom Distances (Å)
  S1 O2 O3 O4 O5 H6 H7
S1 1.4471 1.4471 1.6243 1.6243 2.1387 2.1387
O2 1.4471 2.5675 2.4473 2.4935 3.2625 2.4774
O3 1.4471 2.5675 2.4935 2.4473 2.4774 3.2625
O4 1.6243 2.4473 2.4935 2.5181 0.9806 2.8581
O5 1.6243 2.4935 2.4473 2.5181 2.8581 0.9806
H6 2.1387 3.2625 2.4774 0.9806 2.8581 3.4120
H7 2.1387 2.4774 3.2625 2.8581 0.9806 3.4120
Maximum atom distance is 3.4120Å between atoms H6 and H7.
picture of Sulfuric acid
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 S1 O3 125.029 O2 S1 O4 105.503
O2 S1 O5 108.416 O3 S1 O4 108.416
O3 S1 O5 105.503 O4 S1 O5 101.630
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 O4 H7 47.831 S1 O5 H6 47.831

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