|
Symmetry point group |
D2h |
|
Symmetry elements
|
E C2(z) C2(y)
C2(x) i
&sigmah(xy) &sigmah(xz)
&sigmah(yz)
|
| Irriducible representation &Gamma3N
|
15 Ag + 15 B1g + 7 B2g + 8 B3g + 7 Au + 8 B1u + 15 B2u + 15 B3u |
| Irriducible representation &Gammavib
|
15 Ag + 14 B1g + 6 B2g + 7 B3g + 7 Au + 7 B1u + 14 B2u + 14 B3u |
| Infrared active modes |
7 B1u + 14 B2u + 14 B3u |
| Single ionization energy (eV) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 17.15 |
Vert. = 17.34 |
(Exp. 18.6 ± 0.2) |
| Triplet: |
Adiab. = 17.96 |
Vert. = 18.11 |
|
| Electron affinity (eV) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 150 |
Neutral = 153 |
Cation = 154 |
Dication S = 154 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 95 |
&alphayy = 36 |
&alphazz = 19 |
| Neutral: |
&alphaxx = 70 |
&alphayy = 32 |
&alphazz = 16 |
| Cation: |
&alphaxx = 82 |
&alphayy = 30 |
&alphazz = 14 |
| Dication S: |
&alphaxx = 85 |
&alphayy = 29 |
&alphazz = 13 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 5.486e-02 |
B = 7.001e-03 |
C = 6.209e-03 |
| Neutral: |
A = 5.442e-02 |
B = 7.102e-03 |
C = 6.283e-03 |
| Cation: |
A = 5.453e-02 |
B = 7.116e-03 |
C = 6.294e-03 |
| Dication S: |
A = 5.450e-02 |
B = 7.114e-03 |
C = 6.293e-03 |
| Dication T: |
A = 5.469e-02 |
B = 7.055e-03 |
C = 6.249e-03 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 264 |
| Effective frequency |
&omega1 = 0.336 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 17.5 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 2.78 |
|