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Experimental data for C6H5NO2 (Nitrobenzene)

22 02 02 11 45
Other names
Nitrobenzeen; Nitrobenzen; U169; Essence of Myrbane; Mirbane oil; Nitrobenzol; Oil of Myrbane; Oil of Mirbane; Essence of Mirbane; Benzene, nitro-; nitrobenzene;
INChI INChIKey SMILES IUPAC name
InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H LQNUZADURLCDLV-UHFFFAOYSA-N O=[N+]([O-])C1=CC=CC=C1 nitrobenzene
State Conformation
1A1 C2V
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation 65.60 1.60 kJ mol-1 2014Ver/Eme:163-170
Hfg(0K) enthalpy of formation   1.60 kJ mol-1 2014Ver/Eme:163-170
Entropy (298.15K) entropy     J K-1 mol-1  
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity     kJ mol-1  
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 A1 3080   1979Kuw/Mac:27      
2 A1 3080   1979Kuw/Mac:27      
3 A1 3050   1979Kuw/Mac:27      
4 A1 1588   1979Kuw/Mac:27      
5 A1 1480   1979Kuw/Mac:27      
6 A1 1348   1979Kuw/Mac:27      
7 A1 1176   1979Kuw/Mac:27      
8 A1 1108   1979Kuw/Mac:27      
9 A1 1021   1979Kuw/Mac:27      
10 A1 1002   1979Kuw/Mac:27      
11 A1 851   1979Kuw/Mac:27      
12 A1 680   1979Kuw/Mac:27      
13 A1 399   1979Kuw/Mac:27      
14 A2 975   1979Kuw/Mac:27      
15 A2 838   1979Kuw/Mac:27      
16 A2 399   1979Kuw/Mac:27      
17 A2             internal rotation
18 B1 998   1979Kuw/Mac:27      
19 B1 936   1979Kuw/Mac:27      
20 B1 791   1979Kuw/Mac:27      
21 B1 704   1979Kuw/Mac:27      
22 B1 675   1979Kuw/Mac:27      
23 B1 425   1979Kuw/Mac:27      
24 B1 180   1979Kuw/Mac:27      
25 B2 3080   1979Kuw/Mac:27      
26 B2 3080   1979Kuw/Mac:27      
27 B2 1612   1979Kuw/Mac:27      
28 B2 1525   1979Kuw/Mac:27      
29 B2 1460   1979Kuw/Mac:27      
30 B2 1316   1979Kuw/Mac:27      
31 B2 1308   1979Kuw/Mac:27      
32 B2 1162   1979Kuw/Mac:27      
33 B2 1069   1979Kuw/Mac:27      
34 B2 613   1979Kuw/Mac:27      
35 B2 531   1979Kuw/Mac:27      
36 B2 265   1979Kuw/Mac:27      

vibrational zero-point energy: 21902.5 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for C6H5NO2 (Nitrobenzene).
Gas-phase IR spectra can be found in the NIST Chemistry Webbook here.
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.13236 0.04293 0.03244 1971Hog/Nyg:111 B0

Calculated rotational constants for C6H5NO2 (Nitrobenzene).
Product of moments of inertia moments of inertia
2.598714E+07amu3Å6   1.18994395578024E-112gm3 cm6
Geometric Data
picture of Nitrobenzene

Point Group C2v


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. 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)

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C6H5NO2 (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

Connectivity
Atom 1 Atom 2
C1 C2
C1 C6
C1 N7
C2 C3
C2 H10
C3 C4
C3 H11
C4 C5
C4 H12
C5 C6
C5 H13
C6 H14
N7 O8
N7 O9
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
9.940 0.080 9.860   webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1A1 C2v True       4.220 NSRDS-NBS10 DT C2v 1 2
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for C6H5NO2 (Nitrobenzene).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1A1 C2v True       C2v 1 2

Calculated electric quadrupole moments for C6H5NO2 (Nitrobenzene).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
12.259   1998Gus/Rui:163

Calculated electric dipole polarizability for C6H5NO2 (Nitrobenzene).
References
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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
1979Kuw/Mac:27 A Kuwae, K Machida "Vibrational spectra of nitrobenzene-d0, -p-d and -d5 and normal vibrations of nitrobenzene" Spectrochimica Acta 35A, 27-33, 1979 10.1016/0584-8539(79)80060-4
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.  
1998Gus/Rui:163 M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215 10.1016/S0022-2860(97)00292-5
2014Ver/Eme:163-170 SP Verekin, VN Emel'yanenko, V Diky, OV Dorofeeva "Enthalpies of formation of nitromethane and nitrobenzene: New experiments vs. quantum chemical calculations" J. Chem. Thermodynamics 73 (2014) 163–170 10.1016/j.jct.2013.12.013
NSRDS-NBS10 R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967 10.6028/NBS.NSRDS.10
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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