Symmetry point group |
D2h |
Symmetry elements
|
E     C2(z)     C2(y)
    C2(x)     i    
&sigmah(xy)     &sigmah(xz)
    &sigmah(yz)
|
Irriducible representation &Gamma3N
|
12 Ag + 12 B1g + 5 B2g + 7 B3g + 5 Au + 7 B1u + 12 B2u + 12 B3u
|
Irriducible representation &Gammavib
|
12 Ag + 11 B1g + 4 B2g + 6 B3g + 5 Au + 6 B1u+ 11 B2u + 11 B3u
|
Infrared active modes |
6 B1u + 11 B2u + 11 B3u |
Single ionization energy (eV) |
|
Double ionization energy (eV) |
Singlet: |
Adiab. = 18.70 |
Vert. = 18.95 |
(Exp. ) |
Triplet: |
Adiab. = 19.70 |
Vert. = 19.80 |
|
Electron affinity (eV) |
|
Zero Point Energies (kcal/mol) |
Anion = 120 |
Neutral = 124 |
Cation = 124 |
Dication S = 124 |
|
Static dipole polarizabilities (Å3) |
Anion: |
&alphaxx = 62 |
&alphayy = 29 |
&alphazz = 17 |
Neutral: |
&alphaxx = 46 |
&alphayy = 26 |
&alphazz = 13 |
Cation: |
&alphaxx = 49 |
&alphayy = 24 |
&alphazz = 11 |
Dication: |
&alphaxx = 50 |
&alphayy = 23 |
&alphazz = 10 |
|
Rotational constants(cm-1)
|
Anion: |
A = 7.196e-02 |
B = 1.474e-02 |
C = 1.223e-02 |
Neutral: |
A = 7.142e-02 |
B = 1.501e-02 |
C = 1.241e-02 |
Cation: |
A = 7.166e-02 |
B = 1.501e-02 |
C = 1.241e-02 |
Dication S: |
A = 7.163e-02 |
B = 1.495e-02 |
C = 1.237e-02 |
Dication T: |
A = 6.949e-02 |
B = 1.509e-02 |
C = 1.240e-02 |
|
van der Waals coefficients (a.u.)#
|
Average static polarizability |
&alpha(0) = 189 |
Effective frequency |
&omega1 = 0.372 |
Homomolecular Hamaker constant (x10-3) |
C6 = 9.92 |
Coefficient of the retardated vdW interaction (x10-6) |
KAA = 1.42 |
|