Corannulene Index

General properties

Symmetry point group C5v (neutral)
Symmetry elements E     2 C5(z)     2 (C5)2     5 &sigmav
Irriducible representation &Gamma3N 10 A1 + 8 A2 + 18 E1 + 18 E2
Irriducible representation &Gammavib 9 A1 + 7 A2 + 16 E1 + 18 E2
Infrared active modes 9 A1 + 16 E 1
Symmetry point group Cs (ions)
Symmetry elements E       &sigmah
Irriducible representation &Gamma3N 45 A' + 45 A''
Irriducible representation &Gammavib 42 A' + 42 A''
Infrared active modes 42 A' + 42 A''
Single ionization energy (eV)
Adiab. = 7.62 Vert. = 7.73 (Exp. 7.83 ± 0.02)
Double ionization energy (eV)
Singlet: Adiab. = 19.63 Vert. = 20.14 (Exp. 20.1 ± 0.2)
Triplet: Adiab. = 19.28 Vert. = 19.50
Electron affinity (eV)
Adiab. = 0.62 Vert. = 0.50 (Exp. —)
Zero Point Energies (kcal/mol)
Anion = 144 Neutral = 147 Cation = 145 Dication T = 144
Static dipole polarizabilities (Å3)
Anion: &alphaxx = 51 &alphayy = 56 &alphazz = 19
Neutral: &alphaxx = 44 &alphayy = 45 &alphazz = 19
Cation: &alphaxx = 49 &alphayy = 54 &alphazz = 18
Dication S: &alphaxx = 46 &alphayy = 50 &alphazz = 14
Permanent dipole moment (Deb)
Anion: &mux = 0.00 &muy = +0.04 &muz = -1.91
Neutral: &mux = 0.00 &muy = 0.00 &muz = -2.13
Cation: &mux = 0.00 &muy = +0.36 &muz = -2.28
Dication S: &mux = 0.00 &muy = +0.85 &muz = +2.40
Dication T: &mux = 0.00 &muy = -1.30 &muz = +2.87
Rotational constants(cm-1)
Anion: A = 1.667e-02 B = 1.692e-02 C = 8.670e-03
Neutral: A = 1.692e-02 B = 1.692e-02 C = 8.769e-03
Cation: A = 1.662e-02 B = 1.714e-02 C = 8.721e-03
Dication S: A = 1.739e-02 B = 1.621e-02 C = 8.650e-03
Dication T: A = 1.719e-02 B = 1.647e-02 C = 8.708e-03
van der Waals coefficients (a.u.)#
Average static polarizability &alpha(0) = 244
Effective frequency &omega1 = 0.390
Homomolecular Hamaker constant (x10-3) C6 = 17.5
Coefficient of the retardated vdW interaction (x10-6) KAA = 2.38

#The full set of C6corannulene, PAH for all PAHs in the database can be found here

Corannulene Index