Vibrational Frequencies calculated at mPW1PW91/6-311G**
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 |
3819 |
3654 |
36.19 |
|
|
|
2 |
A |
1100 |
1053 |
75.46 |
|
|
|
3 |
A |
950 |
909 |
60.18 |
|
|
|
4 |
A |
671 |
642 |
73.34 |
|
|
|
5 |
A |
358 |
342 |
93.23 |
|
|
|
6 |
A |
327 |
313 |
5.27 |
|
|
|
7 |
A |
256 |
245 |
0.78 |
|
|
|
8 |
A |
189 |
181 |
80.77 |
|
|
|
9 |
B |
3816 |
3650 |
230.17 |
|
|
|
10 |
B |
1140 |
1091 |
108.87 |
|
|
|
11 |
B |
1024 |
980 |
90.93 |
|
|
|
12 |
B |
681 |
652 |
153.40 |
|
|
|
13 |
B |
359 |
343 |
80.77 |
|
|
|
14 |
B |
334 |
319 |
41.92 |
|
|
|
15 |
B |
279 |
267 |
38.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7650.8 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 7319.5 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 mPW1PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
1.212 |
|
|
|
2 |
O |
-0.476 |
|
|
|
3 |
O |
-0.476 |
|
|
|
4 |
O |
-0.426 |
|
|
|
5 |
O |
-0.426 |
|
|
|
6 |
H |
0.296 |
|
|
|
7 |
H |
0.296 |
|
|
|
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 |
-2.466 |
2.466 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.832 |
-6.201 |
0.000 |
y |
-6.201 |
-42.967 |
0.000 |
z |
0.000 |
0.000 |
-41.161 |
|
Traceless |
| x | y | z |
x |
5.232 |
-6.201 |
0.000 |
y |
-6.201 |
-3.970 |
0.000 |
z |
0.000 |
0.000 |
-1.261 |
|
Polar |
3z2-r2 | -2.523 |
x2-y2 | 6.135 |
xy | -6.201 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.006 |
-0.340 |
0.000 |
y |
-0.340 |
5.789 |
0.000 |
z |
0.000 |
0.000 |
4.891 |
<r2> (average value of r
2) Å
2
<r2> |
124.306 |
(<r2>)1/2 |
11.149 |