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Experimental data for C6H6 (Dewar Benzene)

22 02 02 11 45
Other names
Bicyclo[2.2.0]hexa-2,5-diene;
INChI INChIKey SMILES IUPAC name
InChI=1S/C6H6/c1-2-6-4-3-5(1)6/h1-6H CTLSARLLLBZBRV-UHFFFAOYSA-N [C@@H]12[C@H](C=C2)C=C1 Bicyclo[2.2.0]hexa-2,5-diene
InChI=1S/C6H6/c1-2-6-4-3-5(1)6/h1-6H/t5-,6+ [C@@H]1(C=C2)[C@H]2C=C1 Bicyclo[2.2.0]hexa-2,5-diene
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
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 3051   1997Zho/Liu:259-269      
2 A1 2984          
3 A1 1541          
4 A1 1148          
5 A1 1013          
6 A1 929          
7 A1 842          
8 A1 792          
9 A1 382          
10 A2 3039           tentative
11 A2 1258           tentative
12 A2 1178          
13 A2 923          
14 A2 906          
15 A2 723          
16 A2 347          
17 B1 3112          
18 B1 1536          
19 B1 1183          
20 B1 1077          
21 B1 984          
22 B1 699          
23 B2 3061          
24 B2 2990           tentative
25 B2 1274          
26 B2 1137          
27 B2 937          
28 B2 863          
29 B2 822          
30 B2 481          

vibrational zero-point energy: 20606.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for C6H6 (Dewar Benzene).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.25919 0.14941 0.11638 1974Gri/Ken:290

Calculated rotational constants for C6H6 (Dewar Benzene).
Product of moments of inertia moments of inertia
1062930amu3Å6   4.867127852703E-114gm3 cm6
Geometric Data
picture of Dewar Benzene

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

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C6H6 (Dewar Benzene).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-C 5
C=C 2
H-C 6

Connectivity
Atom 1 Atom 2
C1 C2
C1 C3
C1 C5
C1 C6
C2 C4
C2 H7
C2 H8
C5 H8
C5 H9
C6 H7
C6 H10
H7 H11
H8 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 0.100     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           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 C6H6 (Dewar Benzene).
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 C6H6 (Dewar Benzene).

References
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squib reference DOI
1974Gri/Ken:290 DWT Griffith, JE Kent "Microwave Spectrum and Dipole Moment of Dewar Benzene" Chem. Phys. Lett. 25, 290-2, 1974 10.1016/0009-2614(74)89140-2
1997Zho/Liu:259-269 X Zhou, RLiu "Density functional theory study of vibrational spectra, 6: assignment of fundamental vibrational frequencies of benzene isomers: Dewar benzene, benzvalene, trimethylenecyclopropane, prismane, and 3,4-dimethylenecyclobutene" Spectrochimica Acta Part A 53 (1997) 259-269 10.1016/S1386-1425(96)01724-6
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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