|
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
|
12 A1g + 12 A2g + 4 B1g + 8 B2g + 12 E1g + 24 E2g
+ 4 A1u + 8 A2u + 12 B1u + 12 B2u + 24 E1u + 12 E2u
|
| Irriducible representation &Gammavib
|
12 A1g + 11 A2g + 4 B1g + 8 B2g + 11 E1g + 24 E2g
+ 4 A1u + 7 A2u + 12 B1u + 12 B2u + 23 E1u + 12 E2u
|
| Infrared active modes |
7 A2u + 23 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
|
36 Ag + 36 B1g + 16 B2g + 20 B3g +
16 Au + 20 B1u + 36 B2u + 36 B3u
|
| Irriducible representation &Gammavib
|
36 Ag + 35 B1g + 15 B2g + 19 B3g +
16 Au + 19 B1u + 35 B2u + 35 B3u
|
| Infrared active modes |
19 B1u + 35 B2u + 35 B3u
|
| Single ionization energy (eV) |
| Adiab. = 6.14 |
Vert. = 6.35 |
(Exp. —) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 15.05 |
Vert. = 15.19 |
(Exp. —) |
| Triplet: |
Adiab. = 14.95 |
Vert. = 15.00 |
|
| Electron affinity (eV) |
| Adiab. = 1.44 |
Vert. = 1.40 |
(Exp. —) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 336 |
Neutral = 340 |
Cation = 339 |
Dication T = 340 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 196 |
&alphayy = 183 |
&alphazz = 39 |
| Neutral: |
&alphaxx = 168 |
&alphayy = 168 |
&alphazz = 37 |
| Cation: |
&alphaxx = 187 |
&alphayy = 170 |
&alphazz = 35 |
| Dication S: |
&alphaxx = 192 |
&alphayy = 172 |
&alphazz = 33 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 2.918e-03 |
B = 2.189e-03 |
C = 1.097e-03 |
| Neutral: |
A = 2.199e-03 |
B = 2.199e-03 |
C = 1.099e-03 |
| Cation: |
A = 2.207e-03 |
B = 2.194e-03 |
C = 1.100e-03 |
| Dication S: |
A = 2.214e-03 |
B = 2.188e-03 |
C = 1.100e-03 |
| Dication T: |
A = 2.201e-03 |
B = 2.201e-03 |
C = 1.101e-03 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 840 |
| Effective frequency |
&omega1 = 0.284 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 150 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 28.1 |
|