National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
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 SeO2 (Selenium dioxide)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.96154 0.28942 0.22188
Rotational Constants from NISTtriatomic
Calculated rotational constants for SeO2 (Selenium dioxide).

Point Group C2v

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
rSeO 1.607 1 2 1974Hel/Hel(II/6) re
aOSeO 113.83 2 1 3 1974Hel/Hel(II/6)
picture of Selenium dioxide

Bond descriptions

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

Atom x (Å) y (Å) z (Å)
Se1 0.0000 0.0000 0.2807
O2 0.0000 1.3464 -0.5965
O3 0.0000 -1.3464 -0.5965

Atom - Atom Distances (Å)

  Se1 O2 O3

Calculated geometries for SeO2 (Selenium dioxide).
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squib reference DOI
1974Hel/Hel(II/6) Hellwege, KH and AM Hellwege (eds.). Landolt-Bornstein: Group II: Volume 6 Molecular Constants from Microwave, Molecular Beam, and Electron Spin Resonance Spectroscopy Springer-Verlag. Berlin. 1974.  
NISTtriatomic NIST Triatomic Spectral Database (  

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