|
Symmetry point group |
D2h |
|
Symmetry elements
|
E C2(z) C2(y)
C2(x) i
&sigmah(xy) &sigmah(xz)
&sigmah(yz)
|
| Irriducible representation &Gamma3N
|
10 Ag + 10 B1g + 5 B2g + 5 B3g + 5 Au + 5 B1u + 10 B2u + 10 B3u
|
| Irriducible representation &Gammavib
|
10 Ag + 9 B1g + 4 B2g + 4 B3g + 5 Au + 4 B1u + 9 B2u + 9 B3u |
| Infrared active modes |
4 B1u + 9 B2u + 9 B3u |
| Single ionization energy (eV) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 19.31 |
Vert. = 19.94 |
(Exp. 19.7 ± 0.2) |
| Triplet: |
Adiab. = 20.45 |
Vert. = 20.61 |
|
| Electron affinity (eV) |
| Adiab. = 0.15 |
Vert. = 0.00 |
(Exp. —) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 98 |
Neutral = 101 |
Cation = 101 |
Dication S = 101 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 50 |
&alphayy = 25 |
&alphazz = 14 |
| Neutral: |
&alphaxx = 31 |
&alphayy = 21 |
&alphazz = 11 |
| Cation: |
&alphaxx = 36 |
&alphayy = 19 |
&alphazz = 10 |
| Dication: |
&alphaxx = 36 |
&alphayy = 18 |
&alphazz = 9 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 9.203e-02 |
B = 2.231e-02 |
C = 1.796e-02 |
| Neutral: |
A = 9.366e-02 |
B = 2.234e-02 |
C = 1.804e-02 |
| Cation: |
A = 9.081e-02 |
B = 2.289e-02 |
C = 1.828e-02 |
| Dication S: |
A = 8.737e-02 |
B = 2.336e-02 |
C = 1.843e-02 |
| Dication T: |
A = 9.101e-02 |
B = 2.250e-02 |
C = 1.804e-02 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 152 |
| Effective frequency |
&omega1 = 0.400 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 6.91 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 0.920 |
|