|
Symmetry point group |
D2h |
|
Symmetry elements
|
E C2(z) C2(y)
C2(x) i
&sigmah(xy) &sigmah(xz)
&sigmah(yz)
|
| Irriducible representation &Gamma3N
|
23 Ag + 23 B1g + 10 B2g + 13 B3g + 10 Au + 13 B1u + 23 B2u + 23 B3u
|
| Irriducible representation &Gammavib
|
23 Ag + 22 B1g + 9 B2g + 12 B3g + 10 Au + 13 B1u + 23 B2u + 23 B3u
|
| Infrared active modes |
12 B1u + 22 B2u + 22 B3u
|
| Single ionization energy (eV) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 16.18 |
Vert. = 16.34 |
(Exp. —) |
| Triplet: |
Adiab. = 16.66 |
Vert. = 16.72 |
|
| Electron affinity (eV) |
| Adiab. = 1.17 |
Vert. = 1.10 |
(Exp. —) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 221 |
Neutral = 224 |
Cation = 224 |
Dication S = 224 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 110 |
&alphayy = 88 |
&alphazz = 26 |
| Neutral: |
&alphaxx = 98 |
&alphayy = 79 |
&alphazz = 24 |
| Cation: |
&alphaxx = 102 |
&alphayy = 80 |
&alphazz = 23 |
| Dication S: |
&alphaxx = 104 |
&alphayy = 81 |
&alphazz = 21 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 7.935e-03 |
B = 4.855e-03 |
C = 3.012e-03 |
| Neutral: |
A = 7.929e-03 |
B = 4.896e-03 |
C = 3.027e-03 |
| Cation: |
A = 7.965e-03 |
B = 4.886e-03 |
C = 3.028e-03 |
| Dication S: |
A = 7.986e-03 |
B = 4.875e-03 |
C = 3.027e-03 |
| Dication T: |
A = 7.909e-03 |
B = 4.910e-03 |
C = 3.029e-03 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 453 |
| Effective frequency |
&omega1 = 0.323 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 49.6 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 8.18 |
|