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Experimental data for C6H5Br (bromobenzene)

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Other names
Benzene, bromo-; Monobromobenzene; Phenyl bromide; bromobenzene;
INChI INChIKey SMILES IUPAC name
InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H QARVLSVVCXYDNA-UHFFFAOYSA-N BrC1=CC=CC=C1 bromobenzene
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 105.40 4.20 kJ mol-1 1970COX/PIL
Hfg(0K) enthalpy of formation   4.20 kJ mol-1 1970COX/PIL
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

Calculated vibrational frequencies for C6H5Br (bromobenzene).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.18905 0.03319 0.02823 1965Ros/Dai:2093

Calculated rotational constants for C6H5Br (bromobenzene).
Product of moments of inertia moments of inertia
2.705123E+07amu3Å6   1.23866815577616E-112gm3 cm6
Geometric Data
picture of bromobenzene

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
rCH 1.072 0.020 3 8
rCBr 1.850 0.040 2
rCC 1.401 0.015 5 7
rCC 1.375 0.020 3 5
rCC 1.420 0.030 2 4
aCCC 117.4 3 3 2 4

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C6H5Br (bromobenzene).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 5
C:C 6
C-Br 1

Connectivity
Atom 1 Atom 2
Br1 C2
C2 C3
C2 C4
C3 C5
C3 H8
C4 C6
C4 H9
C5 C7
C5 H10
C6 C7
C6 H11
C7 H12
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
9.000       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       1.700 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 C6H5Br (bromobenzene).
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 C6H5Br (bromobenzene).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
14.700   HCP_Polar

Calculated electric dipole polarizability for C6H5Br (bromobenzene).

References
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squib reference DOI
1965Ros/Dai:2093 R Rosenthal, BP Dailey "Microwave S[ectrum of Bromobenzene, Its Structure, Quadrupole Coupling Constants, and Carbon-Bromine Bond" J. Chem. Phys. 43(6), 2093, 1965 10.1063/1.1697080
1970COX/PIL J.D. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds" Academic Press, London, 1970 10.1002/bbpc.19700740727
HCP_Polar TM Miller, Handbook of Chemistry and Physics Online (http://hbcponline.com/faces/documents/10_04/10_04_0001.xhtml)  
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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