|
Symmetry point group |
D2h |
|
Symmetry elements
|
E C2(z) C2(y)
C2(x) i
&sigmah(xy) &sigmah(xz)
&sigmah(yz)
|
| Irriducible representation &Gamma3N
|
34 Ag + 34 B1g + 19 B2g + 15 B3g + 15 Au + 19 B1u + 34 B2u + 34 B3u
|
| Irriducible representation &Gammavib
|
34 Ag + 33 B1g + 18 B2g + 14 B3g + 15 Au + 18 B1u + 33 B2u + 33 B3u
|
| Infrared active modes |
18 B1u + 33 B2u + 33 B3u
|
| Single ionization energy (eV) |
| Adiab. = 6.07 |
Vert. = 6.13 |
(Exp. —) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 14.81 |
Vert. = 15.13 |
(Exp. —) |
| Triplet: |
Adiab. = 15.44 |
Vert. = 15.50 |
|
| Electron affinity (eV) |
| Adiab. = 1.50 |
Vert. = 1.43 |
(Exp. —) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 327 |
Neutral = 329 |
Cation = 330 |
Dication S = 330 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 256 |
&alphayy = 117 |
&alphazz = 36 |
| Neutral: |
&alphaxx = 199 |
&alphayy = 109 |
&alphazz = 33 |
| Cation: |
&alphaxx = 250 |
&alphayy = 109 |
&alphazz = 32 |
| Dication S: |
&alphaxx = 218 |
&alphayy = 110 |
&alphazz = 34 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 5.558e-03 |
B = 1.189e-03 |
C = 9.796e-04 |
| Neutral: |
A = 5.581e-03 |
B = 1.189e-03 |
C = 9.803e-04 |
| Cation: |
A = 5.590e-03 |
B = 1.196e-03 |
C = 9.846e-04 |
| Dication S: |
A = 5.533e-03 |
B = 1.202e-03 |
C = 9.876e-04 |
| Dication T: |
A = 5.576e-03 |
B = 1.193e-03 |
C = 9.829e-04 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 770 |
| Effective frequency |
&omega1 = 0.274 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 122 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 23.6 |
|