|
Symmetry point group |
C2v |
|
Symmetry elements
|
E C2(z)
&sigmav(xz)
&sigmav(yz)
|
| Irriducible representation &Gamma3N
|
32 A1 + 16 A2 + 16 B1 + 32 B2
|
| Irriducible representation &Gammavib
|
31 A1 + 15 A2 + 14 B1 + 30 B2
|
| Infrared active modes
|
31 A1 + 14 B1 + 30 B2
|
| Single ionization energy (eV) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 18.25 |
Vert. = 18.51 |
(Exp. —) |
| Triplet: |
Adiab. = 18.38 |
Vert. = 18.52 |
|
| Electron affinity (eV) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 158 |
Neutral = 162 |
Cation = 162 |
Dication S = 162 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 63 |
&alphayy = 62 |
&alphazz = 21 |
| Neutral: |
&alphaxx = 50 |
&alphayy = 48 |
&alphazz = 17 |
| Cation: |
&alphaxx = 59 |
&alphayy = 49 |
&alphazz = 15 |
| Dication S: |
&alphaxx = 60 |
&alphayy = 48 |
&alphazz = 14 |
|
| Permanent dipole moment (Deb) |
| Anion: |
&mux = 0.00 |
&muy = 0.00 |
&muz = -1.23 |
| Neutral: |
&mux = 0.00 |
&muy = 0.00 |
&muz = -0.07 |
| Cation: |
&mux = 0.00 |
&muy = 0.00 |
&muz = +1.27 |
| Dication S: |
&mux = 0.00 |
&muy = 0.00 |
&muz = +1.85 |
| Dication T: |
&mux = 0.00 |
&muy = 0.00 |
&muz = -0.63 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 1.683e-02 |
B = 1.285e-02 |
C = 7.285e-03 |
| Neutral: |
A = 1.708e-02 |
B = 1.282e-02 |
C = 7.322e-03 |
| Cation: |
A = 1.698e-02 |
B = 1.291e-02 |
C = 7.333e-03 |
| Dication S: |
A = 1.684e-02 |
B = 1.295e-02 |
C = 7.322e-03 |
| Dication T: |
A = 1.698e-02 |
B = 1.282e-02 |
C = 7.304e-03 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 260 |
| Effective frequency |
&omega1 = 0.375 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 18.9 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 2.69 |
|