|
Symmetry point group |
C2v |
|
Symmetry elements
|
E C2(z) &sigmav(xz)
&sigmav(yz)
|
| Irriducible representation &Gamma3N
|
44 A1 + 22 A2 + 44 B1 + 22 B2
|
| Irriducible representation &Gammavib
|
43 A1 + 21 A2 + 42 B1 + 20 B2
|
| Infrared active modes |
43 A1 + 42 B1 + 20 B2
|
| Single ionization energy (eV) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 15.78 |
Vert. = 15.94 |
(Exp. —) |
| Triplet: |
Adiab. = 16.79 |
Vert. = 16.87 |
|
| Electron affinity (eV) |
| Adiab. = 1.42 |
Vert. = 1.36 |
(Exp. —) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 213 |
Neutral = 216 |
Cation = 216 |
Dication S = 217 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 86 |
&alphayy = 25 |
&alphazz = 102 |
| Neutral: |
&alphaxx = 79 |
&alphayy = 23 |
&alphazz = 88 |
| Cation: |
&alphaxx = 80 |
&alphayy = 21 |
&alphazz = 92 |
| Dication S: |
&alphaxx = 79 |
&alphayy = 20 |
&alphazz = 93 |
|
| Permanent dipole moment (Deb) |
| Anion: |
&mux = 0.00 |
&muy = 0.00 |
&muz = +0.99 |
| Neutral: |
&mux = 0.00 |
&muy = 0.00 |
&muz = -0.07 |
| Cation: |
&mux = 0.00 |
&muy = 0.00 |
&muz = -0.74 |
| Dication S: |
&mux = 0.00 |
&muy = 0.00 |
&muz = -1.49 |
| Dication T: |
&mux = 0.00 |
&muy = 0.00 |
&muz = +1.72 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 7.914e-03 |
B = 5.999e-03 |
C = 3.412e-03 |
| Neutral: |
A = 7.893e-03 |
B = 6.050e-03 |
C = 3.425e-03 |
| Cation: |
A = 7.933e-03 |
B = 6.041e-03 |
C = 3.429e-03 |
| Dication S: |
A = 7.952e-03 |
B = 6.029e-03 |
C = 3.429e-03 |
| Dication T: |
A = 7.952e-03 |
B = 6.029e-03 |
C = 3.429e-03 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 431 |
| Effective frequency |
&omega1 = 0.316 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 44.0 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 7.42 |
|