Vibrational Frequencies calculated at HF/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1113 |
1011 |
30.17 |
30.31 |
0.21 |
0.34 |
2 |
A1 |
429 |
390 |
53.64 |
2.98 |
0.74 |
0.85 |
3 |
B2 |
1157 |
1052 |
186.32 |
10.77 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1349.9 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 1226.4 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 HF/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
1.154 |
|
|
|
2 |
O |
-0.577 |
|
|
|
3 |
O |
-0.577 |
|
|
|
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 |
3.264 |
3.264 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.166 |
0.000 |
0.000 |
y |
0.000 |
-34.973 |
0.000 |
z |
0.000 |
0.000 |
-28.570 |
|
Traceless |
| x | y | z |
x |
6.606 |
0.000 |
0.000 |
y |
0.000 |
-8.106 |
0.000 |
z |
0.000 |
0.000 |
1.500 |
|
Polar |
3z2-r2 | 3.000 |
x2-y2 | 9.808 |
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 |
2.351 |
0.000 |
0.000 |
y |
0.000 |
4.942 |
0.000 |
z |
0.000 |
0.000 |
2.896 |
<r2> (average value of r
2) Å
2
<r2> |
53.936 |
(<r2>)1/2 |
7.344 |