Vibrational Frequencies calculated at HF/LANL2DZ
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 |
4008 |
3607 |
121.91 |
|
|
|
2 |
A |
1099 |
989 |
39.81 |
|
|
|
3 |
A |
760 |
684 |
111.59 |
|
|
|
4 |
A |
657 |
592 |
1.72 |
|
|
|
5 |
A |
367 |
330 |
254.58 |
|
|
|
6 |
A |
314 |
283 |
9.17 |
|
|
|
7 |
A |
252 |
226 |
8.12 |
|
|
|
8 |
A |
232 |
209 |
79.73 |
|
|
|
9 |
B |
4002 |
3602 |
395.15 |
|
|
|
10 |
B |
1113 |
1001 |
96.00 |
|
|
|
11 |
B |
752 |
676 |
151.78 |
|
|
|
12 |
B |
732 |
659 |
19.12 |
|
|
|
13 |
B |
311 |
280 |
225.38 |
|
|
|
14 |
B |
308 |
277 |
28.01 |
|
|
|
15 |
B |
233 |
209 |
73.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7570.1 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 6812.4 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/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
1.919 |
|
|
|
2 |
O |
-0.669 |
|
|
|
3 |
O |
-0.669 |
|
|
|
4 |
O |
-0.777 |
|
|
|
5 |
O |
-0.777 |
|
|
|
6 |
H |
0.487 |
|
|
|
7 |
H |
0.487 |
|
|
|
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 |
-3.354 |
3.354 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.433 |
-8.046 |
0.000 |
y |
-8.046 |
-45.347 |
0.000 |
z |
0.000 |
0.000 |
-39.872 |
|
Traceless |
| x | y | z |
x |
8.176 |
-8.046 |
0.000 |
y |
-8.046 |
-8.195 |
0.000 |
z |
0.000 |
0.000 |
0.018 |
|
Polar |
3z2-r2 | 0.036 |
x2-y2 | 10.914 |
xy | -8.046 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.362 |
-0.341 |
0.000 |
y |
-0.341 |
6.273 |
0.000 |
z |
0.000 |
0.000 |
4.565 |
<r2> (average value of r
2) Å
2
<r2> |
130.177 |
(<r2>)1/2 |
11.410 |