|
Symmetry point group |
C2v |
|
Symmetry elements
|
E C2(z)
&sigmav(xz) &sigmav(yz)
|
|
Irriducible representation &Gamma3N
|
18 A1 + 7 A2 + 18 B1 + 11 B2 |
| Irriducible representation &Gammavib
|
17 A1 + 6 A2 + 16 B1 + 9 B2 |
| Infrared active modes
|
17 A1 + 16 B1 + 9 B2 |
| Single ionization energy (eV) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 19.92 |
Vert. = 20.34 |
(Exp. —) |
| Triplet: |
Adiab. = 20.54 |
Vert. = 20.63 |
|
| Electron affinity (eV) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 90 |
Neutral = 93 |
Cation = 93 |
Dication S = 93 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 24 |
&alphayy = 14 |
&alphazz = 34 |
| Neutral: |
&alphaxx = 20 |
&alphayy = 10 |
&alphazz = 29 |
| Cation: |
&alphaxx = 18 |
&alphayy = 8 |
&alphazz = 26 |
| Dication: |
&alphaxx = 17 |
&alphayy = 7 |
&alphazz = 24 |
|
| Permanent dipole moment (Deb) |
| Anion: |
&mux = 0.00 |
&muy = 0.00 |
&muz = -0.97 |
| Neutral: |
&mux = 0.00 |
&muy = 0.00 |
&muz = -1.11 |
| Cation: |
&mux = 0.00 |
&muy = 0.00 |
&muz = -0.50 |
| Dication S: |
&mux = 0.00 |
&muy = 0.00 |
&muz = +0.75 |
| Dication T: |
&mux = 0.00 |
&muy = 0.00 |
&muz = +0.78 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 9.453e-02 |
B = 4.091e-02 |
C = 2.855e-02 |
| Neutral: |
A = 9.480e-02 |
B = 4.162e-02 |
C = 2.892e-02 |
| Cation: |
A = 9.600e-02 |
B = 4.114e-02 |
C = 2.880e-02 |
| Dication S: |
A = 9.633e-02 |
B = 4.045e-02 |
C = 2.849e-02 |
| Dication T: |
A = 9.260e-02 |
B = 4.144e-02 |
C = 2.863e-02 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 133 |
| Effective frequency |
&omega1 = 0.390 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 5.15 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 0.703 |
|