Vibrational Frequencies calculated at M06-2X/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 |
A |
3829 |
3829 |
40.82 |
|
|
|
2 |
A |
1111 |
1111 |
85.37 |
|
|
|
3 |
A |
984 |
984 |
62.95 |
|
|
|
4 |
A |
720 |
720 |
77.64 |
|
|
|
5 |
A |
384 |
384 |
133.56 |
|
|
|
6 |
A |
350 |
350 |
0.39 |
|
|
|
7 |
A |
269 |
269 |
1.71 |
|
|
|
8 |
A |
230 |
230 |
62.86 |
|
|
|
9 |
B |
3825 |
3825 |
280.99 |
|
|
|
10 |
B |
1151 |
1151 |
125.50 |
|
|
|
11 |
B |
1057 |
1057 |
90.14 |
|
|
|
12 |
B |
726 |
726 |
159.30 |
|
|
|
13 |
B |
382 |
382 |
134.34 |
|
|
|
14 |
B |
356 |
356 |
25.27 |
|
|
|
15 |
B |
318 |
318 |
24.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7845.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7845.6 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 M06-2X/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
1.296 |
|
|
|
2 |
O |
-0.504 |
|
|
|
3 |
O |
-0.504 |
|
|
|
4 |
O |
-0.461 |
|
|
|
5 |
O |
-0.461 |
|
|
|
6 |
H |
0.317 |
|
|
|
7 |
H |
0.317 |
|
|
|
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 |
-2.592 |
2.592 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.819 |
-6.372 |
0.000 |
y |
-6.372 |
-43.741 |
0.000 |
z |
0.000 |
0.000 |
-41.626 |
|
Traceless |
| x | y | z |
x |
5.865 |
-6.372 |
0.000 |
y |
-6.372 |
-4.519 |
0.000 |
z |
0.000 |
0.000 |
-1.346 |
|
Polar |
3z2-r2 | -2.691 |
x2-y2 | 6.922 |
xy | -6.372 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.808 |
-0.349 |
0.000 |
y |
-0.349 |
5.645 |
0.000 |
z |
0.000 |
0.000 |
4.710 |
<r2> (average value of r
2) Å
2
<r2> |
123.621 |
(<r2>)1/2 |
11.119 |