|
Symmetry point group |
D2h |
|
Symmetry elements
|
E C2(z) C2(y)
C2(x) i
&sigmah(xy) &sigmah(xz)
&sigmah(yz)
|
| Irriducible representation &Gamma3N
|
28 Ag + 28 B1g + 13 B2g + 15 B3g + 13 Au + 15 B1u + 28 B2u + 28 B3u
|
| Irriducible representation &Gammavib
|
28 Ag + 27 B1g + 12 B2g + 14 B3g + 13 Au + 14 B1u + 27 B2u + 27 B3u
|
| Infrared active modes |
14 B1u + 27 B2u + 27 B3u
|
| Single ionization energy (eV) |
| Adiab. = 5.90 |
Vert. = 5.94 |
(Exp. —) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 15.00 |
Vert. = 15.12 |
(Exp. —) |
| Triplet: |
Adiab. = 15.66 |
Vert. = 15.95 |
|
| Electron affinity (eV) |
| Adiab. = 1.68 |
Vert. = 1.63 |
(Exp. —) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 257 |
Neutral = 270 |
Cation = 270 |
Dication S = 271 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 163 |
&alphayy = 105 |
&alphazz = 31 |
| Neutral: |
&alphaxx = 143 |
&alphayy = 100 |
&alphazz = 29 |
| Cation: |
&alphaxx = 156 |
&alphayy = 99 |
&alphazz = 28 |
| Dication S: |
&alphaxx = 162 |
&alphayy = 102 |
&alphazz = 26 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 6.175e-03 |
B = 2.547e-03 |
C = 1.803e-03 |
| Neutral: |
A = 6.165e-03 |
B = 2.564e-03 |
C = 1.811e-03 |
| Cation: |
A = 6.183e-03 |
B = 2.564e-03 |
C = 1.812e-03 |
| Dication S: |
A = 6.192e-03 |
B = 2.563e-03 |
C = 1.813e-03 |
| Dication T: |
A = 6.207e-03 |
B = 2.552e-03 |
C = 1.808e-03 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 612 |
| Effective frequency |
&omega1 = 0.293 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 82.5 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 15.0 |
|