|
Symmetry point group |
Cs |
|
Symmetry elements
|
E 3 &sigmah(xy)
|
| Irriducible representation &Gamma3N
|
60 A' + 30 A''
|
| Irriducible representation &Gammavib
|
57 A' + 27 A''
|
| Infrared active modes
|
57 A' + 27 A''
|
| Single ionization energy (eV) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 18.14 |
Vert. = 18.42 |
(Exp. —) |
| Triplet: |
Adiab. = 18.33 |
Vert. = 18.48 |
|
| Electron affinity (eV) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 150 |
Neutral = 153 |
Cation = 154 |
Dication S = 153 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 83 |
&alphayy = 40 |
&alphazz = 18 |
| Neutral: |
&alphaxx = 60 |
&alphayy = 34 |
&alphazz = 16 |
| Cation: |
&alphaxx = 70 |
&alphayy = 34 |
&alphazz = 14 |
| Dication S: |
&alphaxx = 76 |
&alphayy = 32 |
&alphazz = 13 |
|
| Permanent dipole moment (Deb) |
| Anion: |
&mux = -0.12 |
&muy = +1.98 |
&muz = 0.00 |
| Neutral: |
&mux = +0.04 |
&muy = -0.01 |
&muz = 0.00 |
| Cation: |
&mux = -0.32 |
&muy = +1.46 |
&muz = 0.00 |
| Dication S: |
&mux = -0.68 |
&muy = +1.69 |
&muz = 0.00 |
| Dication T: |
&mux = +0.28 |
&muy = -0.56 |
&muz = 0.00 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 3.896e-02 |
B = 8.411e-03 |
C = 6.917e-03 |
| Neutral: |
A = 3.896e-02 |
B = 8.514e-03 |
C = 6.987e-03 |
| Cation: |
A = 3.925e-02 |
B = 8.491e-03 |
C = 6.981e-03 |
| Dication S: |
A = 3.980e-02 |
B = 8.393e-03 |
C = 6.931e-03 |
| Dication S: |
A = 3.980e-02 |
B = 8.393e-03 |
C = 6.931e-03 |
| Dication T: |
A = 3.878e-02 |
B = 8.499e-03 |
C = 6.971e-03 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 246 |
| Effective frequency |
&omega1 = 0.364 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 16.6 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 2.42 |
|