|
Symmetry point group |
C2v |
|
Symmetry elements
|
E C2(z) &sigmav(xz)
&sigmav(yz)
|
| Irriducible representation &Gamma3N
|
23 A1 + 11 A2 + 22 B1 + 13 B2
|
| Irriducible representation &Gammavib
|
22 A1 + 10 A2 + 20 B1 + 11 B2
|
| Infrared active modes |
22 A1 + 20 B1 + 11 B2
|
| Single ionization energy (eV) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 19.96 |
Vert. = 20.47 |
(Exp. 21.0 ± 0.2) |
| Triplet: |
Adiab. = 20.43 |
Vert. = 20.59 |
|
| Electron affinity (eV) |
| Adiab. = -0.31 |
Vert. = -0.44 |
(Exp. —) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 116 |
Neutral = 120 |
Cation = 120 |
Dication S = 119 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 62 |
&alphayy = 54 |
&alphazz = 25 |
| Neutral: |
&alphaxx = 34 |
&alphayy = 24 |
&alphazz = 12 |
| Cation: |
&alphaxx = 41 |
&alphayy = 21 |
&alphazz = 11 |
| Dication: |
&alphaxx = 40 |
&alphayy = 21 |
&alphazz = 10 |
|
| Permanent dipole moment (Deb) |
| Anion: |
&mux = 0.00 |
&muy = 0.00 |
&muz = +1.41 |
| Neutral: |
&mux = 0.00 |
&muy = 0.00 |
&muz = -0.56 |
| Cation: |
&mux = 0.00 |
&muy = 0.00 |
&muz = -0.17 |
| Dication S: |
&mux = 0.00 |
&muy = 0.00 |
&muz = +0.12 |
| Dication T: |
&mux = 0.00 |
&muy = 0.00 |
&muz = +0.03 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 7.172e-02 |
B = 1.925e-02 |
C = 1.522e-02 |
| Neutral: |
A = 7.248e-02 |
B = 1.945e-02 |
C = 1.538e-02 |
| Cation: |
A = 7.023e-02 |
B = 1.985e-02 |
C = 1.552e-02 |
| Dication S: |
A = 6.789e-02 |
B = 2.009e-02 |
C = 1.555e-02 |
| Dication T: |
A = 7.106e-02 |
B = 1.948e-02 |
C = 1.533e-02 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 159 |
| Effective frequency |
&omega1 = 0.422 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 7.97 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 1.00 |
|