|
Symmetry point group |
C2v |
|
Symmetry elements
|
E C2(z) &sigmav(xz)
&sigmav(yz)
|
| Irriducible representation &Gamma3N
|
42 A1 + 21 A2 + 42 B1 + 21 B2
|
| Irriducible representation &Gammavib
|
41 A1 + 20 A2 + 40 B1 + 19 B2
|
| Infrared active modes |
41 A1 + 40 B1 + 19 B2
|
| Single ionization energy (eV) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 17.10 |
Vert. = 17.30 |
(Exp. —) |
| Triplet: |
Adiab. = 17.21 |
Vert. = 17.29 |
|
| Electron affinity (eV) |
| Adiab. = 0.74 |
Vert. = 0.66 |
(Exp. —) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 204 |
Neutral = 208 |
Cation = 208 |
Dication S = 207 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 74 |
&alphayy = 23 |
&alphazz = 104 |
| Neutral: |
&alphaxx = 65 |
&alphayy = 22 |
&alphazz = 84 |
| Cation: |
&alphaxx = 94 |
&alphayy = 68 |
&alphazz = 20 |
| Dication S: |
&alphaxx = 98 |
&alphayy = 68 |
&alphazz = 19 |
|
| Permanent dipole moment (Deb) |
| Anion: |
&mux = 0.00 |
&muy = 0.00 |
&muz = -0.03 |
| Neutral: |
&mux = 0.00 |
&muy = 0.00 |
&muz = -0.01 |
| Cation: |
&mux = 0.00 |
&muy = 0.00 |
&muz = +0.11 |
| Dication S: |
&mux = 0.00 |
&muy = 0.00 |
&muz = -0.09 |
| Dication T: |
&mux = 0.00 |
&muy = 0.00 |
&muz = +0.77 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 1.059e-02 |
B = 5.715e-03 |
C = 3.712e-03 |
| Neutral: |
A = 1.059e-02 |
B = 5.773e-03 |
C = 3.736e-03 |
| Cation: |
A = 1.065e-02 |
B = 5.749e-03 |
C = 3.734e-03 |
| Dication S: |
A = 1.069e-02 |
B = 5.720e-03 |
C = 3.726e-03 |
| Dication T: |
A = 1.056e-02 |
B = 5.782e-03 |
C = 3.736e-03 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 386 |
| Effective frequency |
&omega1 = 0.339 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 37.9 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 5.96 |
|