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) |
|
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 |
|