|
Symmetry point group |
D2h |
|
Symmetry elements
|
E C2(z) C2(y)
C2(x) i
&sigmah(xy) &sigmah(xz)
&sigmah(yz)
|
| Irriducible representation &Gamma3N
|
23 Ag + 23 B1g + 13 B2g + 10 B3g + 10 Au + 13 B1u +
13 B2u + 23 B3u |
| Irriducible representation &Gammavib
|
23 Ag + 22 B1g + 12 B2g + 9 B3g + 10 Au + 12 B1u +
22 B2u + 22 B3u |
| Infrared active modes |
12 B1u + 22 B2u + 22 B3u |
| Single ionization energy (eV) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 15.31 |
Vert. = 15.55 |
(Exp. —) |
| Triplet: |
Adiab. = 16.38 |
Vert. = 16.49 |
|
| Electron affinity (eV) |
| Adiab. = 1.55 |
Vert. = 1.48 |
(Exp. —) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 227 |
Neutral = 229 |
Cation = 230 |
Dication S = 231 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 147 |
&alphayy = 68 |
&alphazz = 26 |
| Neutral: |
&alphaxx = 127 |
&alphayy = 63 |
&alphazz = 24 |
| Cation: |
&alphaxx = 135 |
&alphayy = 62 |
&alphazz = 23 |
| Dication S: |
&alphaxx = 132 |
&alphayy = 57 |
&alphazz = 20 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 1.379e-02 |
B = 3.199e-03 |
C = 2.597e-03 |
| Neutral: |
A = 1.390e-02 |
B = 3.191e-03 |
C = 2.595e-03 |
| Cation: |
A = 1.384e-02 |
B = 3.218e-03 |
C = 2.611e-03 |
| Dication S: |
A = 1.376e-02 |
B = 3.236e-03 |
C = 2.620e-03 |
| Dication T: |
A = 1.380e-02 |
B = 3.212e-03 |
C = 2.606e-03 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 484 |
| Effective frequency |
&omega1 = 0.272 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 47.8 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 9.36 |
|