Vibrational Frequencies calculated at B3PW91/aug-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 |
2097 |
2024 |
755.52 |
35.51 |
0.75 |
0.86 |
2 |
Σ |
668 |
645 |
6.49 |
21.77 |
0.06 |
0.12 |
3 |
Π |
476 |
460 |
0.40 |
0.30 |
0.75 |
0.86 |
3 |
Π |
476 |
460 |
0.40 |
0.30 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1858.8 cm
-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 1793.9 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 B3PW91/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.246 |
|
|
|
2 |
O |
-0.153 |
|
|
|
3 |
Se |
0.399 |
|
|
|
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 |
0.791 |
0.791 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.791 |
0.000 |
0.000 |
y |
0.000 |
-28.791 |
0.000 |
z |
0.000 |
0.000 |
-29.289 |
|
Traceless |
| x | y | z |
x |
0.249 |
0.000 |
0.000 |
y |
0.000 |
0.249 |
0.000 |
z |
0.000 |
0.000 |
-0.499 |
|
Polar |
3z2-r2 | -0.997 |
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 |
4.708 |
0.000 |
0.000 |
y |
0.000 |
4.708 |
0.000 |
z |
0.000 |
0.000 |
8.871 |
<r2> (average value of r
2) Å
2
<r2> |
78.236 |
(<r2>)1/2 |
8.845 |