Vibrational Frequencies calculated at BLYP/TZVP
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 |
1989 |
1984 |
611.05 |
21.54 |
0.39 |
0.56 |
2 |
Σ |
631 |
630 |
3.29 |
14.11 |
0.25 |
0.41 |
3 |
Π |
441 |
440 |
0.24 |
1.15 |
0.75 |
0.86 |
3 |
Π |
441 |
440 |
0.24 |
1.15 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1750.8 cm
-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 1746.4 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 BLYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.144 |
|
|
|
2 |
O |
-0.182 |
|
|
|
3 |
Se |
0.038 |
|
|
|
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 |
0.964 |
0.964 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.056 |
0.000 |
0.000 |
y |
0.000 |
-29.056 |
0.000 |
z |
0.000 |
0.000 |
-29.973 |
|
Traceless |
| x | y | z |
x |
0.459 |
0.000 |
0.000 |
y |
0.000 |
0.459 |
0.000 |
z |
0.000 |
0.000 |
-0.918 |
|
Polar |
3z2-r2 | -1.836 |
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 |
3.057 |
0.000 |
0.000 |
y |
0.000 |
3.057 |
0.000 |
z |
0.000 |
0.000 |
8.836 |
<r2> (average value of r
2) Å
2
<r2> |
80.035 |
(<r2>)1/2 |
8.946 |