|
Symmetry point group |
D2h |
|
Symmetry elements
|
E C2(z) C2(y)
C2(x) i
&sigmah(xy) &sigmah(xz)
&sigmah(yz)
|
| Irriducible representation &Gamma3N
|
29 Ag + 29 B1g + 16 B2g + 13 B3g + 13 Au + 16 B1u + 29 B2u + 29 B3u
|
| Irriducible representation &Gammavib |
29 Ag + 28 B1g + 15 B2g + 12 B3g + 13 Au + 15 B1u + 28 B2u + 28 B3u
|
| Infrared active modes |
15 B1u + 28 B2u + 28 B3u |
| Single ionization energy (eV) |
| Adiab. = 6.06 |
Vert. = 6.10 |
(Exp. —) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 15.19 |
Vert. = 15.35 |
(Exp. —) |
| Triplet: |
Adiab. = 15.75 |
Vert. = 15.80 |
|
| Electron affinity (eV) |
| Adiab. = 1.49 |
Vert. = 1.44 |
(Exp. —) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 275 |
Neutral = 278 |
Cation = 278 |
Dication S = 279 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 147 |
&alphayy = 125 |
&alphazz = 31 |
| Neutral: |
&alphaxx = 141 |
&alphayy = 110 |
&alphazz = 30 |
| Cation: |
&alphaxx = 120 |
&alphayy = 66 |
&alphazz = 39 |
| Dication S: |
&alphaxx = 133 |
&alphayy = 121 |
&alphazz = 27 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 4.376e-03 |
B = 2.977e-03 |
C = 1.772e-03 |
| Neutral: |
A = 4.372e-03 |
B = 2.996e-03 |
C = 1.778e-03 |
| Cation: |
A = 4.390e-03 |
B = 2.991e-03 |
C = 1.779e-03 |
| Dication S: |
A = 4.403e-03 |
B = 2.985e-03 |
C = 1.779e-03 |
| Dication T: |
A = 4.365e-03 |
B = 3.005e-03 |
C = 1.780e-03 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 631 |
| Effective frequency |
&omega1 = 0.298 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 89.0 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 15.9 |
|