|
Symmetry point group |
D2h |
|
Symmetry elements
|
E C2(z) C2(y)
C2(x) i
&sigmah(xy) &sigmah(xz)
&sigmah(yz)
|
| Irriducible representation &Gamma3N
|
20 Ag + 20 B1g + 12 B2g + 8 B3g + 8 Au + 12 B1u + 20 B2u + 20 B3u
|
| Irriducible representation &Gammavib
|
20 Ag + 19 B1g + 11 B2g + 7 B3g + 8 Au + 11 B1u + 19 B2u + 19 B3u
|
| Infrared active modes |
11 B1u + 19 B2u + 19 B3u
|
| Single ionization energy (eV) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 16.20 |
Vert. = 16.45 |
(Exp. —) |
| Triplet: |
Adiab. = 17.35 |
Vert. = 17.43 |
|
| Electron affinity (eV) |
| Adiab. = 1.17 |
Vert. = 1.08 |
(Exp. —) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 197 |
Neutral = 200 |
Cation = 200 |
Dication S = 201 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 120 |
&alphayy = 56 |
&alphazz = 23 |
| Neutral: |
&alphaxx = 100 |
&alphayy = 50 |
&alphazz = 20 |
| Cation: |
&alphaxx = 104 |
&alphayy = 51 |
&alphazz = 19 |
| Dication S: |
&alphaxx = 101 |
&alphayy = 50 |
&alphazz = 18 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 1.863e-02 |
B = 4.603e-03 |
C = 3.691e-03 |
| Neutral: |
A = 1.855e-02 |
B = 4.661e-03 |
C = 3.725e-03 |
| Cation: |
A = 1.867e-02 |
B = 4.646e-03 |
C = 3.720e-03 |
| Dication S: |
A = 1.876e-02 |
B = 4.623e-03 |
C = 3.709e-03 |
| Dication T: |
A = 1.835e-02 |
B = 4.687e-03 |
C = 3.733e-03 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 384 |
| Effective frequency |
&omega1 = 0.314 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 34.8 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 5.89 |
|