|
Symmetry point group |
C2v |
|
Symmetry elements
|
E C2(z) &sigmav(xz)
&sigmav(yz)
|
| Irriducible representation &Gamma3N
|
34 A1 + 17 A2 + 34 B1 + 17 B2
|
| Irriducible representation &Gammavib
|
33 A1 + 16 A2 + 32 B1 + 15 B2
|
| Infrared active modes |
33 A1 + 32 B1 + 15 B2
|
| Single ionization energy (eV) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 17.53 |
Vert. = 17.78 |
(Exp. —) |
| Triplet: |
Adiab. = 17.98 |
Vert. = 18.09 |
|
| Electron affinity (eV) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 167 |
Neutral = 170 |
Cation = 170 |
Dication S = 170 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 70 |
&alphayy = 21 |
&alphazz = 68 |
| Neutral: |
&alphaxx = 56 |
&alphayy = 17 |
&alphazz = 51 |
| Cation: |
&alphaxx = 62 |
&alphayy = 16 |
&alphazz = 52 |
| Dication S: |
&alphaxx = 63 |
&alphayy = 15 |
&alphazz = 50 |
|
| Permanent dipole moment (Deb) |
| Anion: |
&mux = 0.00 |
&muy = 0.00 |
&muz = +0.98 |
| Neutral: |
&mux = 0.00 |
&muy = 0.00 |
&muz = -0.05 |
| Cation: |
&mux = 0.00 |
&muy = 0.00 |
&muz = +0.60 |
| Dication S: |
&mux = 0.00 |
&muy = 0.00 |
&muz = -1.20 |
| Dication T: |
&mux = 0.00 |
&muy = 0.00 |
&muz = +0.72 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 1.473e-02 |
B = 1.105e-02 |
C = 6.313e-03 |
| Neutral: |
A = 1.489e-02 |
B = 1.104e-02 |
C = 6.340e-03 |
| Cation: |
A = 1.480e-02 |
B = 1.113e-02 |
C = 6.352e-03 |
| Dication S: |
A = 1.468e-02 |
B = 1.118e-02 |
C = 6.347e-03 |
| Dication T: |
A = 1.489e-02 |
B = 1.100e-02 |
C = 6.328e-03 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 282 |
| Effective frequency |
&omega1 = 0.373 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 22.2 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 3.17 |
|