|
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
|
10 A1g + 10 A2g + 3 B1g + 7 B2g + 10 E1g + 20 E2g
+ 3 A1u + 7 A2u + 10 B1u + 10 B2u + 20 E1u + 10 E2u
|
| Irriducible representation &Gammavib
|
10 A1g + 9 A2g + 3 B1g + 7 B2g + 9 E1g + 20 E2g
+ 3 A1u + 6 A2u + 10 B1u + 10 B2u + 19 E1u + 10 E2u
|
| Infrared active modes |
6 A2u + 19 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
|
30 Ag + 30 B1g + 13 B2g + 17 B3g +
13 Au + 17 B1u + 30 B2u + 30 B3u
|
| Irriducible representation &Gammavib
|
30 Ag + 29 B1g + 12 B2g + 16 B3g +
13 Au + 16 B1u + 29 B2u + 29 B3u
|
| Infrared active modes |
16 B1u + 29 B2u + 29 B3u
|
| Single ionization energy (eV) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 16.14 |
Vert. = 16.33 |
(Exp. —) |
| Triplet: |
Adiab. = 16.07 |
Vert. = 16.15 |
|
| Electron affinity (eV) |
| Adiab. = 0.86 |
Vert. = 0.83 |
(Exp. —) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 287 |
Neutral = 292 |
Cation = 291 |
Dication T = 290 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 148 |
&alphayy = 150 |
&alphazz = 26 |
| Neutral: |
&alphaxx = 116 |
&alphayy = 116 |
&alphazz = 30 |
| Cation: |
&alphaxx = 124 |
&alphayy = 144 |
&alphazz = 28 |
| Dication S: |
&alphaxx = 127 |
&alphayy = 146 |
&alphazz = 27 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 3.485e-03 |
B = 3.485e-03 |
C = 1.742e-03 |
| Neutral: |
A = 3.490e-03 |
B = 3.490e-03 |
C = 1.745e-03 |
| Cation: |
A = 3.507e-03 |
B = 3.476e-03 |
C = 1.746e-03 |
| Dication S: |
A = 3.520e-03 |
B = 3.458e-03 |
C = 1.745e-03 |
| Dication T: |
A = 3.490e-03 |
B = 3.490e-03 |
C = 1.745e-03 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 590 |
| Effective frequency |
&omega1 = 0.330 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 85.9 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 13.9 |
|