|
Symmetry point group |
D2h |
|
Symmetry elements
|
E C2(z) C2(y)
C2(x) i
&sigmah(xy) &sigmah(xz)
&sigmah(yz)
|
| Irriducible representation &Gamma3N
|
12 Ag + 12 B1g + 5 B2g + 7 B3g + 5 Au + 7 B1u + 12 B2u + 12 B3u
|
| Irriducible representation &Gammavib
|
12 Ag + 11 B1g + 4 B2g + 6 B3g + 5 Au + 6 B1u+ 11 B2u + 11 B3u
|
| Infrared active modes |
6 B1u + 11 B2u + 11 B3u |
| Single ionization energy (eV) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 18.70 |
Vert. = 18.95 |
(Exp. —) |
| Triplet: |
Adiab. = 19.70 |
Vert. = 19.80 |
|
| Electron affinity (eV) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 120 |
Neutral = 124 |
Cation = 124 |
Dication S = 124 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 62 |
&alphayy = 29 |
&alphazz = 17 |
| Neutral: |
&alphaxx = 46 |
&alphayy = 26 |
&alphazz = 13 |
| Cation: |
&alphaxx = 49 |
&alphayy = 24 |
&alphazz = 11 |
| Dication: |
&alphaxx = 50 |
&alphayy = 23 |
&alphazz = 10 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 7.196e-02 |
B = 1.474e-02 |
C = 1.223e-02 |
| Neutral: |
A = 7.142e-02 |
B = 1.501e-02 |
C = 1.241e-02 |
| Cation: |
A = 7.166e-02 |
B = 1.501e-02 |
C = 1.241e-02 |
| Dication S: |
A = 7.163e-02 |
B = 1.495e-02 |
C = 1.237e-02 |
| Dication T: |
A = 6.949e-02 |
B = 1.509e-02 |
C = 1.240e-02 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 189 |
| Effective frequency |
&omega1 = 0.372 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 9.92 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 1.42 |
|