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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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II.A.3. (XII.A.1.)

Listing of experimental geometry data for NO3 (Nitrogen trioxide)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
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
N11.23771.23771.2377
O21.23772.14382.1438
O31.23772.14382.1438
O41.23772.14382.1438

Calculated geometries for NO3 (Nitrogen trioxide).
References
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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

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