|
Symmetry point group |
D6h (neutral) |
|
Symmetry elements
|
E 2 C6(z) 2 C3
C2 3 C2'
3 C2''
i 2 S3
2 S6 &sigmah(xy) 3 &sigmad
3 &sigmav
|
| Irriducible representation &Gamma3N
|
6 A1g + 6 A2g + 2 B1g + 4 B2g + 6 E1g + 12 E2g
+ 2 A1u + 4 A2u + 6 B1u + 6 B2u + 12 E1u + 6 E2u
|
| Irriducible representation &Gammavib
|
6 A1g + 5 A2g + 2 B1g + 4 B2g + 5 E1g + 12 E2g
+ 2 A1u + 3 A2u + 6 B1u + 6 B2u + 11 E1u + 6 E2u
|
| Infrared active modes |
3 A2u + 11 E1u
|
|
Symmetry point group |
D2h (ions) |
|
Symmetry elements
|
E C2(z) C2(y)
C2(x) i
&sigmah(xy) &sigmah(xz)
&sigmah(yz)
|
| Irriducible representation &Gamma3N
|
18 Ag + 18 B1g + 8 B2g + 10 B3g +
8 Au + 10 B1u + 18 B2u + 18 B3u
|
| Irriducible representation &Gammavib
|
18 Ag + 17 B1g + 7 B2g + 9 B3g +
8 Au + 9 B1u + 17 B2u + 17 B3u
|
| Infrared active modes |
9 B1u + 17 B2u + 17 B3u
|
| Single ionization energy (eV) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 17.88 |
Vert. = 18.11 |
(Exp. 18.7 ± 0.2) |
| Triplet: |
Adiab. = 17.74 |
Vert. = 17.80 |
|
| Electron affinity (eV) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 173 |
Neutral = 178 |
Cation = 177 |
Dication T = 178 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 72 |
&alphayy = 69 |
&alphazz = 21 |
| Neutral: |
&alphaxx = 61 |
&alphayy = 61 |
&alphazz = 19 |
| Cation: |
&alphaxx = 64 |
&alphayy = 60 |
&alphazz = 17 |
| Dication S: |
&alphaxx = 66 |
&alphayy = 61 |
&alphazz = 16 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 1.108e-02 |
B = 1.099e-02 |
C = 5.518e-03 |
| Neutral: |
A = 1.110e-02 |
B = 1.110e-02 |
C = 5.552e-03 |
| Cation: |
A = 1.119e-02 |
B = 1.103e-02 |
C = 5.554e-03 |
| Dication S: |
A = 1.124e-02 |
B = 1.094e-02 |
C = 5.544e-03 |
| Dication T: |
A = 1.110e-02 |
B = 1.110e-02 |
C = 5.548e-03 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 318 |
| Effective frequency |
&omega1 = 0.357 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 27.0 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 4.03 |
|