|
Symmetry point group |
D2h |
|
Symmetry elements
|
E C2(z) C2(y)
C2(x) i
&sigmah(xy) &sigmah(xz)
&sigmah(yz)
|
| Irriducible representation &Gamma3N
|
43 Ag + 43 B1g + 20 B2g + 23 B3g + 20 Au + 23 B1u + 43 B2u + 43 B3u
|
| Irriducible representation &Gammavib
|
43 Ag + 42 B1g + 19 B2g + 22 B3g + 20 Au + 22 B1u + 42 B2u + 42 B3u
|
| Infrared active modes |
22 B1u + 42 B2u + 42 B3u
|
| Single ionization energy (eV) |
| Adiab. = 5.71 |
Vert. = 5.74 |
(Exp. —) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 14.02 |
Vert. = 14.12 |
(Exp. —) |
| Triplet: |
Adiab. = 14.37 |
Vert. = 14.42 |
|
| Electron affinity (eV) |
| Adiab. = 1.92 |
Vert. = 1.89 |
(Exp. —) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 400 |
Neutral = 402 |
Cation = 402 |
Dication S = 403 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 256 |
&alphayy = 223 |
&alphazz = 44 |
| Neutral: |
&alphaxx = 239 |
&alphayy = 205 |
&alphazz = 44 |
| Cation: |
&alphaxx = 250 |
&alphayy = 217 |
&alphazz = 41 |
| Dication S: |
&alphaxx = 258 |
&alphayy = 220 |
&alphazz = 40 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 1.736e-03 |
B = 1.244e-03 |
C = 7.248e-04 |
| Neutral: |
A = 1.736e-03 |
B = 1.249e-03 |
C = 7.265e-04 |
| Cation: |
A = 1.741e-03 |
B = 1.248e-03 |
C = 7.269e-04 |
| Dication S: |
A = 1.744e-03 |
B = 1.247e-03 |
C = 7.272e-04 |
| Dication T: |
A = 1.736e-03 |
B = 1.252e-03 |
C = 7.274e-04 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 1099 |
| Effective frequency |
&omega1 = 0.260 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 236 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 48.2 |
|