Vibrational Frequencies calculated at B3LYP/aug-cc-pVDZ
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 |
3730 |
3620 |
38.45 |
|
|
|
2 |
A |
1100 |
1067 |
66.25 |
|
|
|
3 |
A |
911 |
884 |
57.49 |
|
|
|
4 |
A |
650 |
630 |
68.27 |
|
|
|
5 |
A |
337 |
327 |
64.97 |
|
|
|
6 |
A |
313 |
304 |
8.28 |
|
|
|
7 |
A |
241 |
234 |
1.93 |
|
|
|
8 |
A |
168 |
163 |
67.94 |
|
|
|
9 |
B |
3726 |
3616 |
214.83 |
|
|
|
10 |
B |
1135 |
1102 |
111.73 |
|
|
|
11 |
B |
979 |
950 |
92.31 |
|
|
|
12 |
B |
659 |
640 |
142.26 |
|
|
|
13 |
B |
338 |
328 |
58.12 |
|
|
|
14 |
B |
316 |
307 |
38.29 |
|
|
|
15 |
B |
272 |
264 |
31.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7437.2 cm
-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 7217.0 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 B3LYP/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
2.346 |
|
|
|
2 |
O |
-0.773 |
|
|
|
3 |
O |
-0.773 |
|
|
|
4 |
O |
-0.533 |
|
|
|
5 |
O |
-0.533 |
|
|
|
6 |
H |
0.133 |
|
|
|
7 |
H |
0.133 |
|
|
|
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 |
-2.502 |
2.502 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.567 |
-5.802 |
0.000 |
y |
-5.802 |
-44.029 |
0.000 |
z |
0.000 |
0.000 |
-42.114 |
|
Traceless |
| x | y | z |
x |
5.504 |
-5.802 |
0.000 |
y |
-5.802 |
-4.188 |
0.000 |
z |
0.000 |
0.000 |
-1.316 |
|
Polar |
3z2-r2 | -2.632 |
x2-y2 | 6.462 |
xy | -5.802 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.672 |
-0.272 |
0.000 |
y |
-0.272 |
7.278 |
0.000 |
z |
0.000 |
0.000 |
6.580 |
<r2> (average value of r
2) Å
2
<r2> |
127.800 |
(<r2>)1/2 |
11.305 |