|
Symmetry point group |
D2h |
|
Symmetry elements
|
E C2(z) C2(y)
C2(x) i
&sigmah(xy) &sigmah(xz)
&sigmah(yz)
|
| Irriducible representation &Gamma3N
|
21 Ag + 21 B1g + 9 B2g + 12 B3g + 9 Au + 12 B1u + 21 B2u + 21 B3u
|
| Irriducible representation &Gammavib
|
21 Ag + 20 B1g + 8 B2g + 11 B3g + 9 Au + 11 B1u + 20 B2u + 20 B3u
|
| Infrared active modes |
11 B1u + 20 B2u + 20 B3u
|
| Single ionization energy (eV) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 15.33 |
Vert. = 15.48 |
(Exp. —) |
| Triplet: |
Adiab. = 16.54 |
Vert. = 16.70 |
|
| Electron affinity (eV) |
| Adiab. = 1.69 |
Vert. = 1.63 |
(Exp. —) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 205 |
Neutral = 207 |
Cation = 208 |
Dication S = 209 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 87 |
&alphayy = 90 |
&alphazz = 24 |
| Neutral: |
&alphaxx = 74 |
&alphayy = 82 |
&alphazz = 21 |
| Cation: |
&alphaxx = 77 |
&alphayy = 81 |
&alphazz = 20 |
| Dication S: |
&alphaxx = 71 |
&alphayy = 80 |
&alphazz = 19 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 7.893e-03 |
B = 7.557e-03 |
C = 3.861e-03 |
| Neutral: |
A = 7.860e-03 |
B = 7.623e-03 |
C = 3.870e-03 |
| Cation: |
A = 7.904e-03 |
B = 7.614e-03 |
C = 3.878e-03 |
| Dication S: |
A = 7.922e-03 |
B = 7.602e-03 |
C = 3.880e-03 |
| Dication ST: |
A = 7.955e-03 |
B = 7.546e-03 |
C = 3.873e-03 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 402 |
| Effective frequency |
&omega1 = 0.310 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 37.6 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 6.45 |
|