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 > Experimental > Experimental Geometries OR Experimental > Geometry > Experimental Geometries

Listing of experimental geometry data for NO3 (Nitrogen trioxide)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.45855 0.45855 0.22927
Rotational Constants from 1998Kaw/Ish:193
Calculated rotational constants for NO3 (Nitrogen trioxide).

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
rNO 1.238 1 2 1998Kaw/Ish:193 from B0
aONO 120 2 1 3
picture of Nitrogen trioxide

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
N-O 3
Atom x (Å) y (Å) z (Å)
N1 0.0000 0.0000 0.0000
O2 0.0000 1.2377 0.0000
O3 1.0719 -0.6189 0.0000
O4 -1.0719 -0.6189 0.0000

Atom - Atom Distances (Å)
  N1 O2 O3 O4

Calculated geometries for NO3 (Nitrogen trioxide).
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to
squib reference DOI
1998Kaw/Ish:193 K Kawaguchi, T Ishiwata, E Hirota, I Tanaka "Infrared spectroscopy of the NO3 radical" Chem. Phys. 231, 193-198, 1998 10.1016/S0301-0104(97)00386-8

Got a better number? Please email us at