Vibrational Frequencies calculated at PBEPBEultrafine/6-31G*
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 |
3575 |
3516 |
18.79 |
|
|
|
2 |
A |
1109 |
1091 |
81.93 |
|
|
|
3 |
A |
937 |
921 |
49.80 |
|
|
|
4 |
A |
624 |
614 |
62.29 |
|
|
|
5 |
A |
330 |
324 |
64.76 |
|
|
|
6 |
A |
306 |
301 |
5.28 |
|
|
|
7 |
A |
234 |
230 |
4.56 |
|
|
|
8 |
A |
147 |
144 |
67.97 |
|
|
|
9 |
B |
3572 |
3513 |
146.36 |
|
|
|
10 |
B |
1149 |
1130 |
111.41 |
|
|
|
11 |
B |
1005 |
989 |
80.85 |
|
|
|
12 |
B |
642 |
632 |
136.04 |
|
|
|
13 |
B |
331 |
326 |
69.78 |
|
|
|
14 |
B |
308 |
303 |
32.05 |
|
|
|
15 |
B |
276 |
271 |
31.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7271.5 cm
-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 7151.6 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 PBEPBEultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
1.224 |
|
|
|
2 |
O |
-0.468 |
|
|
|
3 |
O |
-0.468 |
|
|
|
4 |
O |
-0.571 |
|
|
|
5 |
O |
-0.571 |
|
|
|
6 |
H |
0.426 |
|
|
|
7 |
H |
0.426 |
|
|
|
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 |
-1.985 |
1.985 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.405 |
-6.059 |
0.000 |
y |
-6.059 |
-41.634 |
0.000 |
z |
0.000 |
0.000 |
-41.494 |
|
Traceless |
| x | y | z |
x |
5.159 |
-6.059 |
0.000 |
y |
-6.059 |
-2.684 |
0.000 |
z |
0.000 |
0.000 |
-2.474 |
|
Polar |
3z2-r2 | -4.949 |
x2-y2 | 5.228 |
xy | -6.059 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.264 |
-0.473 |
0.000 |
y |
-0.473 |
6.000 |
0.000 |
z |
0.000 |
0.000 |
5.021 |
<r2> (average value of r
2) Å
2
<r2> |
127.578 |
(<r2>)1/2 |
11.295 |