|
Symmetry point group |
C2v |
|
Symmetry elements
|
E C2(z) &sigmav(xz)
&sigmav(yz)
|
| Irriducible representation &Gamma3N
|
20 A1 + 9 A2 + 20 B1 + 11 B2 |
| Irriducible representation &Gammavib
|
19 A1 + 8 A2 + 18 B1 + 9 B2 |
| Infrared active modes |
19 A1 + 18 B1 + 9 B2 |
| Single ionization energy (eV) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 20.48 |
Vert. = 21.32 |
(Exp. 21.4 ± 0.2) |
| Triplet: |
Adiab. = 20.45 |
Vert. = 20.66 |
|
| Electron affinity (eV) |
| Adiab. = 0.71 |
Vert. = 0.57 |
(Exp. —) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 99 |
Neutral = 101 |
Cation = 101 |
Dication S = 100 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 33 |
&alphayy = 14 |
&alphazz = 32 |
| Neutral: |
&alphaxx = 28 |
&alphayy = 11 |
&alphazz = 25 |
| Cation: |
&alphaxx = 28 |
&alphayy = 9 |
&alphazz = 23 |
| Dication S: |
&alphaxx = 25 |
&alphayy = 8 |
&alphazz = 24 |
|
| Permanent dipole moment (Deb) |
| Anion: |
&mux = 0.00 |
&muy = 0.00 |
&muz = +0.87 |
| Neutral: |
&mux = 0.00 |
&muy = 0.00 |
&muz = +0.37 |
| Cation: |
&mux = 0.00 |
&muy = 0.00 |
&muz = -1.03 |
| Dication S: |
&mux = 0.00 |
&muy = 0.00 |
&muz = -1.61 |
| Dication T: |
&mux = 0.00 |
&muy = 0.00 |
&muz = +0.25 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 5.051e-02 |
B = 3.983e-02 |
C = 2.227e-02 |
| Neutral: |
A = 5.028e-02 |
B = 4.058e-02 |
C = 2.245e-02 |
| Cation: |
A = 5.136e-02 |
B = 3.975e-02 |
C = 2.241e-02 |
| Dication S: |
A = 5.236e-02 |
B = 3.838e-02 |
C = 2.215e-02 |
| Dication T: |
A = 5.098e-02 |
B = 3.931e-02 |
C = 2.220e-02 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 145 |
| Effective frequency |
&omega1 = 0.417 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 6.57 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 0.838 |
|