Vibrational Frequencies calculated at PBEPBE/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3632 |
3590 |
41.43 |
|
|
|
2 |
A |
1043 |
1031 |
62.88 |
|
|
|
3 |
A |
913 |
903 |
58.46 |
|
|
|
4 |
A |
601 |
594 |
76.43 |
|
|
|
5 |
A |
323 |
320 |
66.56 |
|
|
|
6 |
A |
307 |
304 |
2.30 |
|
|
|
7 |
A |
233 |
231 |
0.22 |
|
|
|
8 |
A |
156 |
154 |
80.21 |
|
|
|
9 |
B |
3629 |
3587 |
169.71 |
|
|
|
10 |
B |
1083 |
1071 |
113.03 |
|
|
|
11 |
B |
979 |
968 |
97.90 |
|
|
|
12 |
B |
610 |
603 |
151.18 |
|
|
|
13 |
B |
329 |
326 |
39.57 |
|
|
|
14 |
B |
304 |
301 |
58.58 |
|
|
|
15 |
B |
268 |
265 |
27.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7205.2 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 7123.1 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 PBEPBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
1.226 |
|
|
|
2 |
O |
-0.483 |
|
|
|
3 |
O |
-0.483 |
|
|
|
4 |
O |
-0.501 |
|
|
|
5 |
O |
-0.501 |
|
|
|
6 |
H |
0.371 |
|
|
|
7 |
H |
0.371 |
|
|
|
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 |
-2.457 |
2.457 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.532 |
-6.093 |
0.000 |
y |
-6.093 |
-43.634 |
0.000 |
z |
0.000 |
0.000 |
-41.901 |
|
Traceless |
| x | y | z |
x |
4.236 |
-6.093 |
0.000 |
y |
-6.093 |
-3.418 |
0.000 |
z |
0.000 |
0.000 |
-0.818 |
|
Polar |
3z2-r2 | -1.636 |
x2-y2 | 5.103 |
xy | -6.093 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.531 |
-0.227 |
0.000 |
y |
-0.227 |
7.239 |
0.000 |
z |
0.000 |
0.000 |
6.455 |
<r2> (average value of r
2) Å
2
<r2> |
129.274 |
(<r2>)1/2 |
11.370 |