|
Symmetry point group |
C2h |
|
Symmetry elements
|
E C2(z) &sigmah(xy) i
|
| Irriducible representation &Gamma3N
|
34 Ag + 17 Bg + 17 Au + 34 Bu
|
| Irriducible representation &Gammavib
|
33 Ag + 15 Bg + 16 Au + 32 Bu
|
| Infrared active modes |
16 Au + 32 Bu
|
| Single ionization energy (eV) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 16.90 |
Vert. = 17.10 |
(Exp. —) |
| Triplet: |
Adiab. = 18.01 |
Vert. = 18.09 |
|
| Electron affinity (eV) |
| Adiab. = 1.05 |
Vert. = 0.97 |
(Exp. —) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 167 |
Neutral = 170 |
Cation = 170 |
Dication S = 170 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 52 |
&alphayy = 85 |
&alphazz = 20 |
| Neutral: |
&alphaxx = 45 |
&alphayy = 73 |
&alphazz = 17 |
| Cation: |
&alphaxx = 46 |
&alphayy = 74 |
&alphazz = 16 |
| Dication S: |
&alphaxx = 345 |
&alphayy = 71 |
&alphazz = 15 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 2.095e-02 |
B = 8.087e-03 |
C = 5.834e-03 |
| Neutral: |
A = 2.085e-02 |
B = 8.191e-03 |
C = 5.881e-03 |
| Cation: |
A = 2.095e-02 |
B = 8.186e-03 |
C = 5.886e-03 |
| Dication S: |
A = 2.098e-02 |
B = 8.168e-03 |
C = 5.879e-03 |
| Dication T: |
A = 2.057e-02 |
B = 8.246e-03 |
C = 5.886e-03 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 304 |
| Effective frequency |
&omega1 = 0.340 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 23.5 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 3.69 |
|