Vibrational Frequencies calculated at HF/daug-cc-pVTZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σ |
2288 |
2070 |
1192.07 |
61.40 |
0.73 |
0.85 |
| 2 |
Σ |
632 |
572 |
29.63 |
14.72 |
0.01 |
0.02 |
| 3 |
Π |
522 |
472 |
4.40 |
0.58 |
0.75 |
0.86 |
| 3 |
Π |
522 |
472 |
4.40 |
0.58 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1982.1 cm
-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 1793.0 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.087 |
|
|
|
| 2 |
O |
-0.511 |
|
|
|
| 3 |
Se |
0.424 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.000 |
0.112 |
0.112 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.559 |
0.000 |
0.000 |
| y |
0.000 |
-29.559 |
0.000 |
| z |
0.000 |
0.000 |
-29.255 |
|
| Traceless |
| | x | y | z |
| x |
-0.152 |
0.000 |
0.000 |
| y |
0.000 |
-0.152 |
0.000 |
| z |
0.000 |
0.000 |
0.304 |
|
| Polar |
| 3z2-r2 | 0.608 |
| x2-y2 | 0.000 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.779 |
0.000 |
0.000 |
| y |
0.000 |
4.779 |
0.000 |
| z |
0.000 |
0.000 |
8.426 |
<r2> (average value of r
2) Å
2
| <r2> |
78.323 |
| (<r2>)1/2 |
8.850 |