|
Symmetry point group |
D2h |
|
Symmetry elements
|
E C2(z) C2(y)
C2(x) i
&sigmah(xy) &sigmah(xz)
&sigmah(yz)
|
| Irriducible representation &Gamma3N
|
27 Ag + 27 B1g + 15 B2g + 12 B3g + 12 Au + 15 B1u + 27 B2u + 27 B3u
|
|
Irreducible representation &Gammavib
|
27 Ag + 26 B1g + 14 B2g + 11 B3g + 12 Au + 14 B1u + 26 B2u + 26 B3u
|
| Infrared active modes |
14 B1u + 26 B2u + 26 B3u
|
| Single ionization energy (eV) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 16.04 |
Vert. = 16.26 |
(Exp. —) |
| Triplet: |
Adiab. = 16.16 |
Vert. = 16.21 |
|
| Electron affinity (eV) |
| Adiab. = 1.03 |
Vert. = 0.96 |
(Exp. —) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 259 |
Neutral = 262 |
Cation = 262 |
Dication S = 262 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 157 |
&alphayy = 101 |
&alphazz = 30 |
| Neutral: |
&alphaxx = 124 |
&alphayy = 90 |
&alphazz = 27 |
| Cation: |
&alphaxx = 138 |
&alphayy = 93 |
&alphazz = 26 |
| Dication S: |
&alphaxx = 142 |
&alphayy = 96 |
&alphazz = 25 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 6.435e-03 |
B = 2.957e-03 |
C = 2.026e-03 |
| Neutral: |
A = 6.433e-03 |
B = 2.980e-03 |
C = 2.037e-03 |
| Cation: |
A = 6.468e-03 |
B = 2.968e-03 |
C = 2.034e-03 |
| Dication S: |
A = 6.496e-03 |
B = 2.952e-03 |
C = 2.030e-03 |
| Dication T: |
A = 6.430e-03 |
B = 2.983e-03 |
C = 2.038e-03 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 538 |
| Effective frequency |
&omega1 = 0.321 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 69.8 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 11.6 |
|