Hexabenzocoronene Index

General properties

Symmetry point group D6h (neutral)
Symmetry elements E     2 C6(z)     2 C3     C2     3 C2'     3 C2''
i     2 S3     2 S6     &sigmah(xy)     3 &sigmad     3 &sigmav
Irriducible representation &Gamma3N 10 A1g + 10 A2g + 3 B1g + 7 B2g + 10 E1g + 20 E2g
+ 3 A1u + 7 A2u + 10 B1u + 10 B2u + 20 E1u + 10 E2u
Irriducible representation &Gammavib 10 A1g + 9 A2g + 3 B1g + 7 B2g + 9 E1g + 20 E2g
+ 3 A1u + 6 A2u + 10 B1u + 10 B2u + 19 E1u + 10 E2u
Infrared active modes 6 A2u + 19 E1u
Symmetry point group D2h (ions)
Symmetry elements E     C2(z)     C2(y)     C2(x)     i     &sigmah(xy)     &sigmah(xz)     &sigmah(yz)
Irriducible representation &Gamma3N 30 Ag + 30 B1g + 13 B2g + 17 B3g + 13 Au + 17 B1u + 30 B2u + 30 B3u
Irriducible representation &Gammavib 30 Ag + 29 B1g + 12 B2g + 16 B3g + 13 Au + 16 B1u + 29 B2u + 29 B3u
Infrared active modes 16 B1u + 29 B2u + 29 B3u
Single ionization energy (eV)
Adiab. = 6.55 Vert. = 6.79 (Exp. 6.87 ± 0.02)
Double ionization energy (eV)
Singlet: Adiab. = 16.14 Vert. = 16.33 (Exp. —)
Triplet: Adiab. = 16.07 Vert. = 16.15
Electron affinity (eV)
Adiab. = 0.86 Vert. = 0.83 (Exp. —)
Zero Point Energies (kcal/mol)
Anion = 287 Neutral = 292 Cation = 291 Dication T = 290
Static dipole polarizabilities (Å3)
Anion: &alphaxx = 148 &alphayy = 150 &alphazz = 26
Neutral: &alphaxx = 116 &alphayy = 116 &alphazz = 30
Cation: &alphaxx = 124 &alphayy = 144 &alphazz = 28
Dication S: &alphaxx = 127 &alphayy = 146 &alphazz = 27
Rotational constants(cm-1)
Anion: A = 3.485e-03 B = 3.485e-03 C = 1.742e-03
Neutral: A = 3.490e-03 B = 3.490e-03 C = 1.745e-03
Cation: A = 3.507e-03 B = 3.476e-03 C = 1.746e-03
Dication S: A = 3.520e-03 B = 3.458e-03 C = 1.745e-03
Dication T: A = 3.490e-03 B = 3.490e-03 C = 1.745e-03
van der Waals coefficients (a.u.)#
Average static polarizability &alpha(0) = 590
Effective frequency &omega1 = 0.330
Homomolecular Hamaker constant (x10-3) C6 = 85.9
Coefficient of the retardated vdW interaction (x10-6) KAA = 13.9

#The full set of C6hexabenzocoronene, PAH for all PAHs in the database can be found here


Hexabenzocoronene Index