|
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 + 10 B2g + 11 B3g + 10 Au + 11 B1u + 21 B2u + 21 B3u
|
| Irriducible representation &Gammavib
|
21 Ag + 20 B1g + 9 B2g + 10 B3g + 10 Au + 10 B1u + 20 B2u + 20 B3u
|
| Infrared active modes |
10 B1u + 20 B2u + 20 B3u
|
| Single ionization energy (eV) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 15.18 |
Vert. = 15.30 |
(Exp. 1—) |
| Triplet: |
Adiab. = 15.68 |
Vert. = 15.78 |
|
| Electron affinity (eV) |
| Adiab. = 1.78 |
Vert. = 1.72 |
(Exp. —) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 210 |
Neutral = 212 |
Cation = 213 |
Dication S = 214 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 189 |
&alphayy = 49 |
&alphazz = 24 |
| Neutral: |
&alphaxx = 134 |
&alphayy = 46 |
&alphazz = 22 |
| Cation: |
&alphaxx = 179 |
&alphayy = 44 |
&alphazz = 20 |
| Dication S: |
&alphaxx = 195 |
&alphayy = 41 |
&alphazz = 19 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 3.712e-02 |
B = 2.352e-03 |
C = 2.211e-03 |
| Neutral: |
A = 3.687e-02 |
B = 2.374e-03 |
C = 2.231e-03 |
| Cation: |
A = 3.690e-02 |
B = 2.382e-03 |
C = 2.2383-03 |
| Dication S: |
A = 3.687e-02 |
B = 2.386e-03 |
C = 2.241e-03 |
| Dication T: |
A = 3.695e-02 |
B = 2.375e-03 |
C = 2.232e-03 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 454 |
| Effective frequency |
&omega1 = 0.272 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 42.1 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 8.23 |
|