|
Symmetry point group |
D2h |
|
Symmetry elements
|
E C2(z) C2(y)
C2(x) i
&sigmah(xy) &sigmah(xz)
&sigmah(yz)
|
| Irriducible representation &Gamma3N
|
13 Ag + 13 B1g + 5 B2g + 8 B3g + 5 Au + 8 B1u + 13 B2u + 13 B3u
|
| Irriducible representation &Gammavib |
13 Ag + 12 B1g + 4 B2g + 7 B3g + 5 Au + 7 B1u + 12 B2u + 12 B3u
|
| Infrared active modes |
7 B1u + 12 B2u + 12 B3u |
| Single ionization energy (eV) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 18.63 |
Vert. = 18.92 |
(Exp. 19.8 ± 0.2 ) |
| Triplet: |
Adiab. = 19.35 |
Vert. = 19.44 |
|
| Electron affinity (eV) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 129 |
Neutral = 132 |
Cation = 132 |
Dication S = 132 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 53 |
&alphayy = 39 |
&alphazz = 17 |
| Neutral: |
&alphaxx = 45 |
&alphayy = 32 |
&alphazz = 14 |
| Cation: |
&alphaxx = 43 |
&alphayy = 33 |
&alphazz = 12 |
| Dication S: |
&alphaxx = 41 |
&alphayy = 33 |
&alphazz = 11 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 3.373e-02 |
B = 1.815e-02 |
C = 1.180e-02 |
| Neutral: |
A = 3.364e-02 |
B = 1.847e-02 |
C = 1.192e-02 |
| Cation: |
A = 3.393e-02 |
B = 1.837e-02 |
C = 1.192e-02 |
| Dication S: |
A = 3.408e-02 |
B = 1.821e-02 |
C = 1.187e-02 |
| Dication T: |
A = 3.303e-02 |
B = 1.858e-02 |
C = 1.189e-02 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 205 |
| Effective frequency |
&omega1 = 0.380 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 12.0 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 1.68 |
|