|
Symmetry point group |
D2h |
|
Symmetry elements
|
E C2(z) C2(y)
C2(x) i
&sigmah(xy) &sigmah(xz)
&sigmah(yz)
|
| Irriducible representation &Gamma3N
|
18 Ag + 18 B1g + 8 B2g +
10 B3g + 8 Au + 10 B1u +
18 B2u + 18 B3u
|
| Irriducible representation &Gammavib
|
18 Ag + 17 B1g + 7 B2g +
9 B3g + 8 Au + 9 B1u +
17 B2u + 17 B3u
|
| Infrared active modes |
9 B1u + 17 B2u + 17 B3u
|
| Single ionization energy (eV) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 16.03 |
Vert. = 16.18 |
(Exp. 17.4 ± 0.2) |
| Triplet: |
Adiab. = 16.67 |
Vert. = 16.79 |
|
| Electron affinity (eV) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 180 |
Neutral = 183 |
Cation = 184 |
Dication S = 184 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 138 |
&alphayy = 43 |
&alphazz = 22 |
| Neutral: |
&alphaxx = 99 |
&alphayy = 39 |
&alphazz = 19 |
| Cation: |
&alphaxx = 124 |
&alphayy = 37 |
&alphazz = 17 |
| Dication S: |
&alphaxx = 136 |
&alphayy = 35 |
&alphazz = 16 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 4.429e-02 |
B = 3.861e-03 |
C = 3.552e-03 |
| Neutral: |
A = 4.396e-02 |
B = 3.906e-03 |
C = 3.588e-03 |
| Cation: |
A = 4.401e-02 |
B = 3.917e-03 |
C = 3.597e-03 |
| Dication S: |
A = 4.398e-02 |
B = 3.922e-03 |
C = 3.601e-03 |
| Dication T: |
A = 4.410e-02 |
B = 3.899e-03 |
C = 3.582e-03 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 353 |
| Effective frequency |
&omega1 = 0.301 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 28.1 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 4.98 |
|