Anthracene 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 12 Ag + 12 B1g + 5 B2g + 7 B3g + 5 Au + 7 B1u + 12 B2u + 12 B3u
Irriducible representation &Gammavib 12 Ag + 11 B1g + 4 B2g + 6 B3g + 5 Au + 6 B1u+ 11 B2u + 11 B3u
Infrared active modes 6 B1u + 11 B2u + 11 B3u
Single ionization energy (eV)
Adiab. = 7.02 Vert. = 7.09 (Exp. 7.439 ± 0.006)
Double ionization energy (eV)
Singlet: Adiab. = 18.70 Vert. = 18.95 (Exp. —)
Triplet: Adiab. = 19.70 Vert. = 19.80
Electron affinity (eV)
Adiab. = 0.53 Vert. = 0.43 (Exp. 0.5300 ± 0.0050)
Zero Point Energies (kcal/mol)
Anion = 120 Neutral = 124 Cation = 124 Dication S = 124
Static dipole polarizabilities (Å3)
Anion: &alphaxx = 62 &alphayy = 29 &alphazz = 17
Neutral: &alphaxx = 46 &alphayy = 26 &alphazz = 13
Cation: &alphaxx = 49 &alphayy = 24 &alphazz = 11
Dication: &alphaxx = 50 &alphayy = 23 &alphazz = 10
Rotational constants(cm-1)
Anion: A = 7.196e-02 B = 1.474e-02 C = 1.223e-02
Neutral: A = 7.142e-02 B = 1.501e-02 C = 1.241e-02
Cation: A = 7.166e-02 B = 1.501e-02 C = 1.241e-02
Dication S: A = 7.163e-02 B = 1.495e-02 C = 1.237e-02
Dication T: A = 6.949e-02 B = 1.509e-02 C = 1.240e-02
van der Waals coefficients (a.u.)#
Average static polarizability &alpha(0) = 189
Effective frequency &omega1 = 0.372
Homomolecular Hamaker constant (x10-3) C6 = 9.92
Coefficient of the retardated vdW interaction (x10-6) KAA = 1.42

#The full set of C6anthracene, PAH for all PAHs in the database can be found here


Anthracene Index