|
Symmetry point group |
C2v |
|
Symmetry elements
|
E C2(z) &sigmav(xz)
&sigmav(yz)
|
| Irriducible representation &Gamma3N
|
21 A1 + 11 A2 + 21 B1 + 13 B2
|
| Irriducible representation &Gammavib
|
20 A1 + 10 A2 + 19 B1 + 11 B2
|
| Infrared active modes |
20 A1 + 19 B1 + 11 B2
|
| Single ionization energy (eV) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 19.78 |
Vert. = 20.17 |
(Exp. 21.7 ± 0.2) |
| Triplet: |
Adiab. = 20.59 |
Vert. = 20.72 |
|
| Electron affinity (eV) |
| Adiab. = -0.39 |
Vert. = -0.50 |
(Exp. —) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 112 |
Neutral = 116 |
Cation = 116 |
Dication S = 115 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 60 |
&alphayy = 35 |
&alphazz = 26 |
| Neutral: |
&alphaxx = 28 |
&alphayy = 12 |
&alphazz = 24 |
| Cation: |
&alphaxx = 28 |
&alphayy = 11 |
&alphazz = 25 |
| Dication S: |
&alphaxx = 27 |
&alphayy = 9 |
&alphazz = 24 |
|
| Permanent dipole moment (Deb) |
| Anion: |
&mux = 0.00 |
&muy = 0.00 |
&muz = +2.19 |
| Neutral: |
&mux = 0.00 |
&muy = 0.00 |
&muz = +0.97 |
| Cation: |
&mux = 0.00 |
&muy = 0.00 |
&muz = -0.003 |
| Dication S: |
&mux = 0.00 |
&muy = 0.00 |
&muz = -0.55 |
| Dication T: |
&mux = 0.00 |
&muy = 0.00 |
&muz = -1.04 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 4.689e-02 |
B = 3.876e-02 |
C = 2.139e-02 |
| Neutral: |
A = 4.682e-02 |
B = 3.967e-02 |
C = 2.165e-02 |
| Cation: |
A = 4.721e-02 |
B = 3.938e-02 |
C = 2.164e-02 |
| Dication S: |
A = 4.746e-02 |
B = 3.892e-02 |
C = 2.155e-02 |
| Dication T: |
A = 4.591e-02 |
B = 3.971e-02 |
C = 2.146e-02 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 143 |
| Effective frequency |
&omega1 = 0.439 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 6.76 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 0.820 |
|