|
Symmetry point group |
D2h |
|
Symmetry elements
|
E C2(z) C2(y)
C2(x) i
&sigmah(xy) &sigmah(xz)
&sigmah(yz)
|
| Irriducible representation &Gamma3N
|
16 Ag + 16 B1g + 9 B2g +
7 B3g + 7 Au + 9 B1u +
16 B2u + 16 B3u
|
| Irriducible representation &Gammavib
|
16 Ag + 15 B1g + 8 B2g +
6 B3g + 7 Au + 8 B1u +
15 B2u + 15 B3u
|
| Infrared active modes |
8 B1u + 15 B2u + 15 B3u
|
| Single ionization energy (eV) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 17.19 |
Vert. = 17.46 |
(Exp. 18.0 ± 0.2) |
| Triplet: |
Adiab. = 18.60 |
Vert. = 18.73 |
|
| Electron affinity (eV) |
|
|
Zero Point Energies (kcal/mol) |
| Anion = 159 |
Neutral = 162 |
Cation = 162 |
Dication S = 162 |
|
|
Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 67 |
&alphayy = 51 |
&alphazz = 19 |
| Neutral: |
&alphaxx = 56 |
&alphayy = 44 |
&alphazz = 16 |
| Cation: |
&alphaxx = 60 |
&alphayy = 43 |
&alphazz = 15 |
| Dication S: |
&alphaxx = 57 |
&alphayy = 43 |
&alphazz = 14 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 2.052e-02 |
B = 1.102e-02 |
C = 7.171e-03 |
| Neutral: |
A = 2.076e-02 |
B = 1.099e-02 |
C = 7.186e-03 |
| Cation: |
A = 2.065e-02 |
B = 1.109e-02 |
C = 7.216e-03 |
| Dication S: |
A = 2.050e-02 |
B = 1.115e-02 |
C = 7.221e-03 |
| Dication T: |
A = 2.022e-02 |
B = 1.118e-02 |
C = 7.199e-03 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 262 |
| Effective frequency |
&omega1 = 0.361 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 18.6 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 2.74 |
|