|
Symmetry point group |
D2h |
|
Symmetry elements
|
E C2(z) C2(y)
C2(x) i
&sigmah(xy) &sigmah(xz)
&sigmah(yz)
|
| Irriducible representation &Gamma3N
|
26 Ag + 26 B1g + 12 B2g + 14 B3g + 12 Au + 14 B1u + 26 B2u + 26 B3u
|
| Irriducible representation &Gammavib
|
26 Ag + 25 B1g + 11 B2g + 13 B3g + 12 Au + 13 B1u + 25 B2u + 25 B3u
|
| Infrared active modes |
13 B1u + 25 B2u + 25 B3u
|
| Single ionization energy (eV) |
| Adiab. = 5.41 |
Vert. = 5.44 |
(Exp. —) |
|
| Double ionization energy (eV) |
| Singlet: |
Adiab. = 14.16 |
Vert. = 14.24 |
(Exp. —) |
| Triplet: |
Adiab. = 15.07 |
Vert. = 15.17 |
|
| Electron affinity (eV) |
| Adiab. = 2.17 |
Vert. = 2.13 |
(Exp. —) |
|
| Zero Point Energies (kcal/mol) |
| Anion = 251 |
Neutral = 253 |
Cation = 254 |
Dication S = 255 |
|
| Static dipole polarizabilities (Å3) |
| Anion: |
&alphaxx = 134 |
&alphayy = 116 |
&alphazz = 28 |
| Neutral: |
&alphaxx = 114 |
&alphayy = 110 |
&alphazz = 26 |
| Cation: |
&alphaxx = 126 |
&alphayy = 108 |
&alphazz = 25 |
| Dication S: |
&alphaxx = 114 |
&alphayy = 112 |
&alphazz = 26 |
|
|
Rotational constants(cm-1)
|
| Anion: |
A = 6.146e-03 |
B = 3.583e-03 |
C = 2.264e-03 |
| Neutral: |
A = 6.126e-03 |
B = 3.607e-03 |
C = 2.270e-03 |
| Cation: |
A = 6.145e-03 |
B = 3.609e-03 |
C = 2.274e-03 |
| Dication S: |
A = 6.149e-03 |
B = 3.612e-03 |
C = 2.275e-03 |
| Dication T: |
A = 6.174e-03 |
B = 3.593e-03 |
C = 2.271e-03 |
|
|
van der Waals coefficients (a.u.)#
|
| Average static polarizability |
&alpha(0) = 565 |
| Effective frequency |
&omega1 = 0.273 |
| Homomolecular Hamaker constant (x10-3) |
C6 = 65.4 |
| Coefficient of the retardated vdW interaction (x10-6) |
KAA = 12.8 |
|