|
Symmetry point group |
C2v |
|
Symmetry elements
|
E C2(z) &sigmav(xz)
&sigmav(yz)
|
| Irriducible representation &Gamma3N
|
24 A1 + 12 A2 + 24 B1 + 12 B2
|
| Irriducible representation &Gammavib
|
23 A1 + 11 A2 + 22 B1 + 10 B2
|
| Infrared active modes |
23 A1 + 22 B1 + 10 B2
|
| Single ionization energy (eV) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 19.63 |
Vert. = 20.08 |
(Exp. —) |
| Triplet: |
Adiab. = 19.72 |
Vert. = 19.86 |
|
| Electron affinity (eV) |
| Adiab. = -0.05 |
Vert. = -0.21 |
(Exp. —) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 120 |
Neutral = 124 |
Cation = 124 |
Dication S = 123 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 59 |
&alphayy = 18 |
&alphazz = 36 |
| Neutral: |
&alphaxx = 39 |
&alphayy = 13 |
&alphazz = 28 |
| Cation: |
&alphaxx = 44 |
&alphayy = 11 |
&alphazz = 25 |
| Dication S: |
&alphaxx = 43 |
&alphayy = 10 |
&alphazz = 26 |
|
| Permanent dipole moment (Deb) |
| Anion: |
&mux = 0.00 |
&muy = 0.00 |
&muz = +0.48 |
| Neutral: |
&mux = 0.00 |
&muy = 0.00 |
&muz = -0.02 |
| Cation: |
&mux = 0.00 |
&muy = 0.00 |
&muz = +0.49 |
| Dication S: |
&mux = 0.00 |
&muy = 0.00 |
&muz = -0.60 |
| Dication T: |
&mux = 0.00 |
&muy = 0.00 |
&muz = +0.008 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 5.342e-02 |
B = 1.803e-02 |
C = 1.348e-02 |
| Neutral: |
A = 5.376e-02 |
B = 1.831e-02 |
C = 1.366e-02 |
| Cation: |
A = 5.465e-02 |
B = 1.807e-02 |
C = 1.358e-02 |
| Dication S: |
A = 5.534e-02 |
B = 1.773e-02 |
C = 1.343e-02 |
| Dication T: |
A = 5.307e-02 |
B = 1.826e-02 |
C = 1.358e-02 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 182 |
| Effective frequency |
&omega1 = 0.379 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 9.36 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 1.32 |
|