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Experimental data for C6H5Cl (chlorobenzene)

22 02 02 11 45
Other names
Chlorobenzen; Monochlorobenzene; Chlorobenzene,mono-; Monochloorbenzeen; Chloorbenzeen; Chlorobenzene; Monochlorbenzol; Chlorbenzene; Benzenechloride; Chlorobenzenu; Clorobenzene; MCB; Monoclorobenzene; Monochlorbenzene; PhenylChloride; Benzene, chloro-; Chlorobenzol; Chlorbenzol;
INChI INChIKey SMILES IUPAC name
InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H MVPPADPHJFYWMZ-UHFFFAOYSA-N ClC1=CC=CC=C1 Chlorobenzene
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 54.42   kJ mol-1 webbook
Hfg(0K) enthalpy of formation     kJ mol-1 webbook
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 3084   1993Zho/Fog:1499      
2 A1 3054          
3 A1 3031          
4 A1 1586          
5 A1 1483          
6 A1 1174          
7 A1 1092          
8 A1 1025          
9 A1 1003          
10 A1 706          
11 A1 417          
12 A2 961          
13 A2 832          
14 A2 403          
15 B1 981          
16 B1 902          
17 B1 741          
18 B1 685          
19 B1 467          
20 B1 198          
21 B2 3098          
22 B2 3067          
23 B2 1598          
24 B2 1448          
25 B2 1326          
26 B2 1271          
27 B2 1157          
28 B2 1068          
29 B2 615          
30 B2 295          

vibrational zero-point energy: 19383.4 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for C6H5Cl (chlorobenzene).
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
0.18923 0.05260 0.04115 1976Rou/Mic:399

Calculated rotational constants for C6H5Cl (chlorobenzene).
Product of moments of inertia moments of inertia
1.169724E+07amu3Å6   5.3561325279336E-113gm3 cm6
Geometric Data
picture of chlorobenzene

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 1.402 0.008 2 4 1976Rou/Mic:399
rCC 1.386 0.009 4 6 1976Rou/Mic:399
rCC 1.399 0.002 5 7 1976Rou/Mic:399
rCCl 1.725 0.004 1 2 1976Rou/Mic:399
rCH 1.079 0.008 3 8 1976Rou/Mic:399
rCH 1.082 0.003 5 10 1976Rou/Mic:399
rCH 1.081 0.001 7 12 1976Rou/Mic:399
aCCC 120.4 3 3 2 4 1976Rou/Mic:399
aCCC 119.5 2.9 2 3 5 1976Rou/Mic:399
aCCC 120.4 1.4 3 5 7 1976Rou/Mic:399
aCCC 119.8 1 5 7 6 1976Rou/Mic:399
aCCCl 119.8 2.3 1 2 3 1976Rou/Mic:399
aHCC 119.3 2.7 2 4 9 1976Rou/Mic:399
aHCC 119.6 1.8 3 5 10 1976Rou/Mic:399
aHCC 120.1 0.7 5 7 12 1976Rou/Mic:399

Cartesians
Atom x (Å) y (Å) z (Å)
Cl1 0.0000 0.0000 -2.1652
C2 0.0000 0.0000 -0.4400
C3 0.0000 -1.2170 0.2570
C4 0.0000 1.2170 0.2570
C5 0.0000 -1.2100 1.6434
C6 0.0000 1.2100 1.6434
C7 0.0000 0.0000 2.3451
H8 0.0000 -2.1429 -0.2970
H9 0.0000 2.1429 -0.2970
H10 0.0000 -2.1480 2.1817
H11 0.0000 2.1480 2.1817
H12 0.0000 0.0000 3.4265

Atom - Atom Distances bond lengths
Distances in Å
  Cl1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12
Cl1   1.72522.71072.71073.99623.99624.51032.84292.84294.84874.84875.5917
C2 1.7252   1.40251.40252.40932.40932.78512.14772.14773.38933.38933.8665
C3 2.71071.4025   2.43401.38642.79512.41691.07903.40532.13803.87663.3951
C4 2.71071.40252.4340   2.79511.38642.41693.40531.07903.87662.13803.3951
C5 3.99622.40931.38642.7951   2.42001.39872.15303.87391.08153.40092.1549
C6 3.99622.40932.79511.38642.4200   1.39873.87392.15303.40091.08152.1549
C7 4.51032.78512.41692.41691.39871.3987   3.40193.40192.15422.15421.0814
H8 2.84292.14771.07903.40532.15303.87393.4019   4.28582.47874.95544.2961
H9 2.84292.14773.40531.07903.87392.15303.40194.2858   4.95542.47874.2961
H10 4.84873.38932.13803.87661.08153.40092.15422.47874.9554   4.29602.4826
H11 4.84873.38933.87662.13803.40091.08152.15424.95542.47874.2960   2.4826
H12 5.59173.86653.39513.39512.15492.15491.08144.29614.29612.48262.4826  

Calculated geometries for C6H5Cl (chlorobenzene).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C2 C3 119.801 Cl1 C2 C4 119.801
C2 C3 C5 119.511 C2 C3 H8 119.306
C2 C4 C6 119.511 C2 C4 H9 119.306
C3 C2 C4 120.399 C3 C5 C7 120.399
C3 C5 H10 119.561 C4 C6 C7 120.399
C4 C6 H11 119.561 C5 C3 H8 121.183
C5 C7 C6 119.780 C5 C7 H12 120.110
C6 C4 H9 121.183 C6 C7 H12 120.110
C7 C5 H10 120.039 C7 C6 H11 120.039

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
H-C 5
C-Cl 1

Connectivity
Atom 1 Atom 2
Cl1 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
9.080   9.070   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       1.780 1963Poy:1962-1966 +-0.06 D 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 C6H5Cl (chlorobenzene).
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 C6H5Cl (chlorobenzene).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
11.861   1998Gus/Rui:163

Calculated electric dipole polarizability for C6H5Cl (chlorobenzene).
References
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squib reference DOI
1963Poy:1962-1966 RL Poynter "Microwave Spectrum, Quadrupolar Coupling Constants, and Dipole Moment of Chlorobenzene" J. Chem. Phys. 39, 1962 (1963) 10.1063/1.1734567
1976Rou/Mic:399 G Roussy, F Michel "Spectres de Rotation del al molecule de chlorobenzene I. Varietes Isotopiques Monosubstituees et structure rs" J. Mol. Struct. 30 (1976) 399-407 10.1016/0022-2860(76)87016-0
1993Zho/Fog:1499 XF Zhou, G Fogarasi, RF Liu, P Pulay "BUILDING A DATABASE OF FORCE-CONSTANTS BASED ON SCALED AB-INITIO (SQM) RESULTS .1. CHLOROBENZENES" Spectrochimica Acta A 49(10) 1499-1514, 1993 10.1016/0584-8539(93)80055-F
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
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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