|
Symmetry point group |
Cs |
|
Symmetry elements
|
E 3 &sigmah(xy)
|
| Irriducible representation &Gamma3N
|
64 A' + 32 A''
|
| Irriducible representation &Gammavib
|
61 A' + 29 A''
|
| Infrared active modes
|
61 A' + 29 A''
|
| Single ionization energy (eV) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 17.46 |
Vert. = 17.73 |
(Exp. —) |
| Triplet: |
Adiab. = 18.18 |
Vert. = 18.30 |
|
| Electron affinity (eV) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 159 |
Neutral = 162 |
Cation = 162 |
Dication S = 162 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 82 |
&alphayy = 44 |
&alphazz = 19 |
| Neutral: |
&alphaxx = 67 |
&alphayy = 39 |
&alphazz = 17 |
| Cation: |
&alphaxx = 70 |
&alphayy = 38 |
&alphazz = 15 |
| Dication S: |
&alphaxx = 70 |
&alphayy = 38 |
&alphazz = 14 |
|
| Permanent dipole moment (Deb) |
| Anion: |
&mux = +0.38 |
&muy = +0.26 |
&muz = 0.00 |
| Neutral: |
&mux = -0.01 |
&muy = -0.01 |
&muz = 0.00 |
| Cation: |
&mux = -0.32 |
&muy = -0.33 |
&muz = 0.00 |
| Dication S: |
&mux = -0.45 |
&muy = +0.01 |
&muz = 0.00 |
| Dication T: |
&mux = -0.11 |
&muy = -1.23 |
&muz = 0.00 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 2.839e-02 |
B = 8.410e-03 |
C = 6.488e-03 |
| Neutral: |
A = 2.830e-02 |
B = 8.530e-03 |
C = 6.554e-03 |
| Cation: |
A = 2.852e-02 |
B = 8.497e-03 |
C = 6.547e-03 |
| Dication S: |
A = 2.866e-02 |
B = 8.442e-03 |
C = 6.521e-03 |
| Dication T: |
A = 2.804e-02 |
B = 8.550e-03 |
C = 6.552e-03 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 277 |
| Effective frequency |
&omega1 = 0.345 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 19.8 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 3.06 |
|