|
Symmetry point group |
D3h (neutral) |
|
Symmetry elements
|
E 2 C3(z) 3 C2'
&sigmah(xy) 2 S3
3 &sigmav
|
| Irriducible representation &Gamma3N
|
10 A1' + 10 A2' + 20 E' +
5 A1' + 5 A2'' + 10 E''
|
| Irriducible representation &Gammavib
|
10 A1' + 9 A2' + 19 E' +
5 A1' + 4 A2'' + 9 E''
|
| Infrared active modes |
19 E' + 4 A2''
|
|
Symmetry point group |
C2v (ions) |
|
Symmetry elements
|
E C2(y)
&sigmav(xy) &sigmav(yz)
|
| Irriducible representation &Gamma3N
|
30 A1 + 15 A2 + 30 B1 + 15 B2
|
| Irriducible representation &Gammavib
|
29 A1 + 14 A2 + 28 B1 + 13 B2
|
| Infrared active modes |
29 A1 + 28 B1 + 13 B2
|
| Single ionization energy (eV) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 19.24 |
Vert. = 19.59 |
(Exp. —) |
| Triplet: |
Adiab. = 19.09 |
Vert. = 19.20 |
|
| Electron affinity (eV) |
| Adiab. = 0.01 |
Vert. = -0.11 |
(Exp. —) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 149 |
Neutral = 154 |
Cation = 153 |
Dication T = 153 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 59 |
&alphayy = 67 |
&alphazz = 22 |
| Neutral: |
&alphaxx = 44 |
&alphayy = 44 |
&alphazz = 16 |
| Cation: |
&alphaxx = 47 |
&alphayy = 52 |
&alphazz = 14 |
| Dication S: |
&alphaxx = 46 |
&alphayy = 49 |
&alphazz = 13 |
|
| Permanent dipole moment (Deb) |
| Anion: |
&mux = 0.00 |
&muy = 0.00 |
&muz = -0.53 |
| Neutral: |
&mux = 0.00 |
&muy = 0.00 |
&muz = 0.00 |
| Cation: |
&mux = 0.00 |
&muy = 0.00 |
&muz = +0.54 |
| Dication S: |
&mux = 0.00 |
&muy = 0.00 |
&muz = -0.59 |
| Dication T: |
&mux = 0.00 |
&muy = 0.00 |
&muz = -0.003 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 1.697e-02 |
B = 1.681e-02 |
C = 8.445e-03 |
| Neutral: |
A = 1.704e-02 |
B = 1.704e-02 |
C = 8.518e-03 |
| Cation: |
A = 1.724e-02 |
B = 1.685e-02 |
C = 8.521e-03 |
| Dication S: |
A = 1.736e-02 |
B = 1.661e-02 |
C = 8.489e-03 |
| Dication T: |
A = 1.700e-02 |
B = 1.700e-02 |
C = 8.500e-03 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 231 |
| Effective frequency |
&omega1 = 0.390 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 15.7 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 2.14 |
|