|
Symmetry point group |
C2h |
|
Symmetry elements
|
E C2(z) &sigmah(xy) i
|
| Irriducible representation &Gamma3N
|
30 Ag + 15 Bg + 15 Au + 30 Bu
|
| Irriducible representation &Gammavib
|
29 Ag + 13 Bg + 14 Au + 28 Bu
|
| Infrared active modes |
14 Au + 28 Bu
|
| Single ionization energy (eV) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 18.45 |
Vert. = 18.78 |
(Exp. —) |
| Triplet: |
Adiab. = 18.84 |
Vert. = 18.94 |
|
| Electron affinity (eV) |
| Adiab. = 0.29 |
Vert. = 0.19 |
(Exp. —) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 150 |
Neutral = 154 |
Cation = 154 |
Dication S = 153 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 38 |
&alphayy = 90 |
&alphazz = 19 |
| Neutral: |
&alphaxx = 33 |
&alphayy = 58 |
&alphazz = 15 |
| Cation: |
&alphaxx = 32 |
&alphayy = 74 |
&alphazz = 14 |
| Dication S: |
&alphaxx = 31 |
&alphayy = 76 |
&alphazz = 13 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 4.195e-02 |
B = 8.601e-03 |
C = 7.138e-03 |
| Neutral: |
A = 4.188e-02 |
B = 8.742e-03 |
C = 7.232e-03 |
| Cation: |
A = 4.228e-02 |
B = 8.674e-03 |
C = 7.197e-03 |
| Dication S: |
A = 4.269e-02 |
B = 8.553e-03 |
C = 7.126e-03 |
| Dication T: |
A = 4.139e-02 |
B = 8.748e-03 |
C = 7.222e-03 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 239 |
| Effective frequency |
&omega1 = 0.373 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 15.9 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 2.27 |
|