Ovalene Index

General properties

Symmetry point group D2h
Symmetry elements E     C2(z)     C2(y)     C2(x)     i     &sigmah(xy)     &sigmah(xz)     &sigmah(yz)
Irriducible representation &Gamma3N 23 Ag + 23 B1g + 10 B2g + 13 B3g + 10 Au + 13 B1u + 23 B2u + 23 B3u
Irriducible representation &Gammavib 23 Ag + 22 B1g + 9 B2g + 12 B3g + 10 Au + 13 B1u + 23 B2u + 23 B3u
Infrared active modes 12 B1u + 22 B2u + 22 B3u
Single ionization energy (eV)
Adiab. = 6.36 Vert. = 6.41 (Exp. 6.71)
Double ionization energy (eV)
Singlet: Adiab. = 16.18 Vert. = 16.34 (Exp. —)
Triplet: Adiab. = 16.66 Vert. = 16.72
Electron affinity (eV)
Adiab. = 1.17 Vert. = 1.10 (Exp. —)
Zero Point Energies (kcal/mol)
Anion = 221 Neutral = 224 Cation = 224 Dication S = 224
Static dipole polarizabilities (Å3)
Anion: &alphaxx = 110 &alphayy = 88 &alphazz = 26
Neutral: &alphaxx = 98 &alphayy = 79 &alphazz = 24
Cation: &alphaxx = 102 &alphayy = 80 &alphazz = 23
Dication S: &alphaxx = 104 &alphayy = 81 &alphazz = 21
Rotational constants(cm-1)
Anion: A = 7.935e-03 B = 4.855e-03 C = 3.012e-03
Neutral: A = 7.929e-03 B = 4.896e-03 C = 3.027e-03
Cation: A = 7.965e-03 B = 4.886e-03 C = 3.028e-03
Dication S: A = 7.986e-03 B = 4.875e-03 C = 3.027e-03
Dication T: A = 7.909e-03 B = 4.910e-03 C = 3.029e-03
van der Waals coefficients (a.u.)#
Average static polarizability &alpha(0) = 453
Effective frequency &omega1 = 0.323
Homomolecular Hamaker constant (x10-3) C6 = 49.6
Coefficient of the retardated vdW interaction (x10-6) KAA = 8.18

#The full set of C6ovalene, PAH for all PAHs in the database can be found here


Ovalene Index