|
Symmetry point group |
D2h |
|
Symmetry elements
|
E C2(z) C2(y)
C2(x) i
&sigmah(xy) &sigmah(xz)
&sigmah(yz)
|
| Irriducible representation &Gamma3N
|
37 Ag + 37 B1g + 21 B2g + 16 B3g + 16 Au + 21 B1u + 37 B2u + 37 B3u
|
| Irriducible representation &Gammavib
|
37 Ag + 36 B1g + 20 B2g + 15 B3g + 16 Au + 20 B1u + 36 B2u + 36 B3u
|
| Infrared active modes |
20 B1u + 36 B2u + 36 B3u
|
| Single ionization energy (eV) |
| Adiab. = 5.37 |
Vert. = 5.43 |
(Exp. —) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 13.29 |
Vert. = 13.51 |
(Exp. —) |
| Triplet: |
Adiab. = 14.00 |
Vert. = 14.10 |
|
| Electron affinity (eV) |
| Adiab. = 2.17 |
Vert. = 2.11 |
(Exp. —) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 362 |
Neutral = 365 |
Cation = 365 |
Dication S = 367 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 439 |
&alphayy = 99 |
&alphazz = 31 |
| Neutral: |
&alphaxx = 396 |
&alphayy = 97 |
&alphazz = 36 |
| Cation: |
&alphaxx = 417 |
&alphayy = 95 |
&alphazz = 35 |
| Dication S: |
&alphaxx = 399 |
&alphayy = 95 |
&alphazz = 34 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 8.320e-03 |
B = 6.877e-03 |
C = 6.352e-04 |
| Neutral: |
A = 8.362e-03 |
B = 6.862e-04 |
C = 6.342e-04 |
| Cation: |
A = 8.330e-03 |
B = 6.908e-04 |
C = 6.379e-04 |
| Dication S: |
A = 8.300e-03 |
B = 6.941e-04 |
C = 6.405e-04 |
| Dication T: |
A = 8.323e-03 |
B = 6.906e-04 |
C = 6.377e-04 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 1196 |
| Effective frequency |
&omega1 = 0.156 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 168 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 57.1 |
|