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II.A.3. (XII.A.1.)

Listing of experimental geometry data for H2SO4 (Sulfuric acid)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
0.17214 0.16760 0.16281
Rotational Constants from 1981Kuc/Sue:2561
Calculated rotational constants for H2SO4 (Sulfuric acid).

Point Group C2

Internal coordinates (distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rOH 0.970 5 6 1981Kuc/Sue:2561
rSO 1.574 1 4 1981Kuc/Sue:2561
rSO 1.422 1 2 1981Kuc/Sue:2561
aHOS 108.5 1 5 6 1981Kuc/Sue:2561
aOSO 101.3 4 1 5 1981Kuc/Sue:2561
aOSO 123.3 2 1 3 1981Kuc/Sue:2561
dOSOH -90.9 3 1 4 7 1981Kuc/Sue:2561
dOS-O 88.4 1981Kuc/Sue:2561
picture of Sulfuric acid

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-O 2
O-S 2
O=S 2

Atom x (Å) y (Å) z (Å)
S1 0.0000 0.0000 0.1248
O2 1.2510 -0.0349 0.8000
O3 -1.2510 0.0349 0.8000
O4 0.0000 -1.2172 -0.8732
O5 0.0000 1.2172 -0.8732
H6 -0.3548 1.9933 -0.4121
H7 0.3548 -1.9933 -0.4121

Atom - Atom Distances (Å)
  S1 O2 O3 O4 O5 H6 H7
S11.42201.42201.57401.57402.09462.0946
O21.42202.50292.40052.43572.85682.4713
O31.42202.50292.43572.40052.47132.8568
O41.57402.40052.43572.43433.26270.9700
O51.57402.43572.40052.43430.97003.2627
H62.09462.85682.47133.26270.97004.0492
H72.09462.47132.85680.97003.26274.0492

Calculated geometries for H2SO4 (Sulfuric acid).


References
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squib reference DOI
1981Kuc/Sue:2561 Kuczkowski, Suenram, Lovas, Microwave Spectra, Structure, and Dipole Moment of Sulfuric Acid, J. Am. Chem. Soc., Vol. 103, pgs. 2561-2566 10.1021/ja00400a013

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