National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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
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
dOOSOO 88.4 2 3 1 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

Calculated geometries for H2SO4 (Sulfuric acid).
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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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