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Experimental data for C6H5CH3 (toluene)

22 02 02 11 45
Other names
Benzene,methyl; Methane,phenyl-; Toluolo; Methylbenzene; Methacide; Tolueen; Methylbenzol; Toluene; Toluen; Toluol; Phenylmethane; Antisal1a;
INChI INChIKey SMILES IUPAC name
InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 YXFVVABEGXRONW-UHFFFAOYSA-N CC1=CC=CC=C1 Toluene
State Conformation
1A' CS
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 50.00 0.63 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   0.63 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  
Heat Capacity (298.15K) heat capacity 103.70 0.40 J K-1 mol-1 webbook
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 C6H5CH3 (toluene).
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
0.19111 0.08397 0.05834 1981Ami/Cho:42

Calculated rotational constants for C6H5CH3 (toluene).
Product of moments of inertia moments of inertia
5117171amu3Å6   2.3431380438726E-113gm3 cm6
Geometric Data
picture of toluene

Point Group Cs


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 1.394 0.001 1 2 1981Ami/Cho:42
rCC 1.395 0.001 2 3 1981Ami/Cho:42
rCC 1.395 0.000 3 4 1981Ami/Cho:42
rCC 1.513 0.001 1 7 1981Ami/Cho:42
rCH 1.081 0.001 2 8 1981Ami/Cho:42
rCH 1.083 0.001 3 9 1981Ami/Cho:42
rCH 1.081 0.001 4 10 1981Ami/Cho:42
rCH 1.100 0.000 7 13 1981Ami/Cho:42 !assumed
aCCC 119 0.09 2 1 6 1981Ami/Cho:42
aCCC 120.64 0.07 1 2 3 1981Ami/Cho:42
aCCC 120.17 2 3 4 1981Ami/Cho:42
aCCC 119.38 3 4 5 1981Ami/Cho:42
aHCC 119.88 0.87 1 2 8 1981Ami/Cho:42
aHCC 119.88 0.05 2 3 9 1981Ami/Cho:42
aHCC 110.7 1 7 13 1981Ami/Cho:42 !assumed

These cartesians were determined using some assumed coordinate values. Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C6H5CH3 (toluene).

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-C 1
H-C 8

Connectivity
Atom 1 Atom 2
C1 C2
C1 C6
C1 C7
C2 C3
C2 H8
C3 C4
C3 H9
C4 C5
C4 H10
C5 C6
C5 H11
C6 H12
C7 H13
C7 H14
C7 H15
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A'

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
8.828 0.001 8.820   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 1A' Cs True       0.332 1971Vau:21   Cs 2 3
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 C6H5CH3 (toluene).
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 1A' Cs True       Cs 2 3

Calculated electric quadrupole moments for C6H5CH3 (toluene).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
11.861   1998Gus/Rui:163

Calculated electric dipole polarizability for C6H5CH3 (toluene).
References
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squib reference DOI
1971Vau:21 WE Vaughan, Digest of literature on dielectrics, v.33, 1969, 21  
1981Ami/Cho:42 V Amir-Ebrahimi, A Choplin, J Demaison, G Roussy, "Microwave spectrum of the 13C-Ring-Monosubstituted toluenes and Structure of Toluene" J. Mol. Spect. 89, 42-52, 1981 10.1016/0022-2852(81)90158-2
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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