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 C6H5NO2 (Nitrobenzene)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
0.13236 0.04293 0.03244
Rotational Constants from 1971Hog/Nyg:111
Calculated rotational constants for C6H5NO2 (Nitrobenzene).

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
rCC 1.399 1 2 1987Kuchitsu(II/15) average value
rCN 1.486 1 7 1987Kuchitsu(II/15)
rNO 1.223 7 8 1987Kuchitsu(II/15)
rCH 1.093 2 10 1987Kuchitsu(II/15) average value
aCCC 123.4 2 1 6 1987Kuchitsu(II/15)
aCCC 117.7 1 2 3 1987Kuchitsu(II/15)
aCCC 120.5 2 3 4 1987Kuchitsu(II/15)
aCCC 120.2 3 4 5 1987Kuchitsu(II/15)
aCNO 117.3 1 7 8 1987Kuchitsu(II/15)
aONO 125.3 8 7 9 1987Kuchitsu(II/15)
picture of Nitrobenzene

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C:C 6
C-N 1
N-O 2
H-C 5
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)
 

Calculated geometries for C6H5NO2 (Nitrobenzene).
References
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 cccbdb@nist.gov.
squib reference DOI
1971Hog/Nyg:111 JH Hog, L Nygaard, GO Sorensen "Microwave Spectrum and Planarity of Nitrobenzene" J. Molecular Structure 7 (1971) 111-121 10.1016/0022-2860(71)90012-3
1987Kuchitsu(II/15) Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.  

Got a better number? Please email us at cccbdb@nist.gov


Browse
PreviousNext