|
Symmetry point group |
D2h |
|
Symmetry elements
|
E C2(z) C2(y)
C2(x) i
&sigmah(xy) &sigmah(xz)
&sigmah(yz)
|
| Irriducible representation &Gamma3N
|
22 Ag + 22 B1g + 9 B2g + 13 B3g + 9 Au + 13 B1u + 22 B2u + 22 B3u
|
| Irriducible representation &Gammavib
|
22 Ag + 21 B1g + 8 B2g + 12 B3g + 9 Au + 12 B1u + 21 B2u + 21 B3u
|
| Infrared active modes |
12 B1u + 21 B2u + 21 B3u |
| Single ionization energy (eV) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 15.55 |
Vert. = 15.70 |
(Exp. —) |
| Triplet: |
Adiab. = 16.20 |
Vert. = 16.36 |
|
| Electron affinity (eV) |
| Adiab. = 1.54 |
Vert. = 1.48 |
(Exp. —) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 213 |
Neutral = 215 |
Cation = 216 |
Dication S = 217 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 124 |
&alphayy = 74 |
&alphazz = 25 |
| Neutral: |
&alphaxx = 117 |
&alphayy = 63 |
&alphazz = 23 |
| Cation: |
&alphaxx = 112 |
&alphayy = 69 |
&alphazz = 22 |
| Dication S: |
&alphaxx = 99 |
&alphayy = 71 |
&alphazz = 20 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 1.047e-02 |
B = 4.642e-03 |
C = 3.216e-03 |
| Neutral: |
A = 1.042e-02 |
B = 4.690e-03 |
C = 3.234e-03 |
| Cation: |
A = 1.045e-02 |
B = 4.691e-03 |
C = 3.238e-03 |
| Dication S: |
A = 1.047e-02 |
B = 4.688e-03 |
C = 3.237e-03 |
| Dication T: |
A = 1.052e-02 |
B = 4.656e-03 |
C = 3.228e-03 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 459 |
| Effective frequency |
&omega1 = 0.293 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 46.3 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 8.40 |
|