|
Symmetry point group |
D2h |
|
Symmetry elements
|
E C2(z) C2(y)
C2(x) i
&sigmah(xy) &sigmah(xz)
&sigmah(yz)
|
| Irriducible representation &Gamma3N
|
30 Ag + 30 B1g + 17 B2g + 13 B3g + 13 Au + 17 B1u + 30 B2u + 30 B3u
|
| Irriducible representation &Gammavib
|
30 Ag + 29 B1g + 16 B2g + 12 B3g + 13 Au + 16 B1u + 29 B2u + 29 B3u
|
| Infrared active modes |
16 B1u + 29 B2u + 29 B3u
|
| Single ionization energy (eV) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 14.12 |
Vert. = 14.35 |
(Exp. —) |
| Triplet: |
Adiab. = 14.97 |
Vert. = 15.08 |
|
| Electron affinity (eV) |
| Adiab. = 1.91 |
Vert. = 1.85 |
(Exp. —) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 294 |
Neutral = 297 |
Cation = 298 |
Dication S = 299 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 273 |
&alphayy = 86 |
&alphazz = 32 |
| Neutral: |
&alphaxx = 236 |
&alphayy = 81 |
&alphazz = 32 |
| Cation: |
&alphaxx = 252 |
&alphayy = 80 |
&alphazz = 30 |
| Dication S: |
&alphaxx = 244 |
&alphayy = 78 |
&alphazz = 27 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 1.038e-02 |
B = 1.344e-03 |
C = 1.190e-03 |
| Neutral: |
A = 1.044e-03 |
B = 1.341e-03 |
C = 1.188e-03 |
| Cation: |
A = 1.040e-02 |
B = 1.351e-03 |
C = 1.196e-03 |
| Dication S: |
A = 1.036e-02 |
B = 1.358e-03 |
C = 1.200e-03 |
| Dication T: |
A = 1.039e-02 |
B = 1.350e-03 |
C = 1.195e-03 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 799 |
| Effective frequency |
&omega1 = 0.203 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 97.0 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 25.5 |
|