|
Symmetry point group |
D2h |
|
Symmetry elements
|
E C2(z) C2(y)
C2(x) i
&sigmah(xy) &sigmah(xz)
&sigmah(yz)
|
| Irriducible representation &Gamma3N
|
9 Ag + 9 B1g + 4 B2g + 5 B3g + 4 Au + 5 B1u + 9 B2u + 9 B3u |
| Irriducible representation &Gammavib
|
9 Ag + 8 B1g + 4 B2g + 3 B3g + 4 Au + 4 B1u + 8 B2u + 8 B3u |
| Infrared active modes |
4 B1u + 8 B2u + 8 B3u |
| Single ionization energy (eV) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 20.99 |
Vert. = 21.35 |
(Exp. 21.5 ± 0.2) |
| Triplet: |
Adiab. = 21.45 |
Vert. = 21.57 |
|
| Electron affinity (eV) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 90 |
Neutral = 94 |
Cation = 94 |
Dication S= 93 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 41 |
&alphayy = 23 |
&alphazz = 17 |
| Neutral: |
&alphaxx = 26 |
&alphayy = 19 |
&alphazz = 10 |
| Cation: |
&alphaxx = 26 |
&alphayy = 18 |
&alphazz = 8 |
| Dication: |
&alphaxx = 25 |
&alphayy = 17 |
&alphazz = 7 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 1.041e-01 |
B = 3.989e-02 |
C = 2.884e-02 |
| Neutral: |
A = 1.038e-01 |
B = 4.093e-02 |
C = 2.936e-02 |
| Cation: |
A = 1.045e-01 |
B = 4.060e-02 |
C = 2.924e-02 |
| Dication S: |
A = 1.045e-01 |
B = 3.999e-02 |
C = 2.892e-02 |
| Dication T: |
A = 1.002e-01 |
B = 4.087e-02 |
C = 2.903e-02 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 123 |
| Effective frequency |
&omega1 = 0.422 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 4.79 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 0.605 |
|