|
Symmetry point group |
C2h |
|
Symmetry elements
|
E C2(z) &sigmah(xy) i
|
| Irriducible representation &Gamma3N
|
38 Ag + 19 Bg + 19 Au + 38 Bu
|
| Irriducible representation &Gammavib
|
37 Ag + 17 Bg + 18 Au + 36 Bu
|
| Infrared active modes |
18 Au + 36 Bu
|
| Single ionization energy (eV) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 16.50 |
Vert. = 16.73 |
(Exp. —) |
| Triplet: |
Adiab. = 17.39 |
Vert. = 17.51 |
|
| Electron affinity (eV) |
| Adiab. = 1.10 |
Vert. = 1.03 |
(Exp. —) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 188 |
Neutral = 191 |
Cation = 192 |
Dication S = 192 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 49 |
&alphayy = 120 |
&alphazz = 22 |
| Neutral: |
&alphaxx = 45 |
&alphayy = 93 |
&alphazz = 20 |
| Cation: |
&alphaxx = 44 |
&alphayy = 106 |
&alphazz = 18 |
| Dication S: |
&alphaxx = 43 |
&alphayy = 111 |
&alphazz = 17 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 2.520e-02 |
B = 4.645e-03 |
C = 3.922e-03 |
| Neutral: |
A = 2.507e-02 |
B = 4.706e-03 |
C = 3.962e-03 |
| Cation: |
A = 2.522e-02 |
B = 4.693e-03 |
C = 3.957e-03 |
| Dication S: |
A = 2.532e-02 |
B = 4.671e-03 |
C = 3.944e-03 |
| Dication T: |
A = 2.515e-02 |
B = 4.681e-03 |
C = 3.947e-03 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 355 |
| Effective frequency |
&omega1 = 0.321 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 30.4 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 5.04 |
|