Vibrational Frequencies calculated at LSDA/6-31+G**
| 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 |
3644 |
3589 |
37.57 |
|
|
|
| 2 |
A |
1021 |
1006 |
89.94 |
|
|
|
| 3 |
A |
954 |
940 |
52.47 |
|
|
|
| 4 |
A |
659 |
649 |
77.06 |
|
|
|
| 5 |
A |
333 |
328 |
69.52 |
|
|
|
| 6 |
A |
313 |
309 |
5.23 |
|
|
|
| 7 |
A |
238 |
234 |
1.96 |
|
|
|
| 8 |
A |
150 |
147 |
86.73 |
|
|
|
| 9 |
B |
3640 |
3585 |
233.15 |
|
|
|
| 10 |
B |
1079 |
1062 |
142.58 |
|
|
|
| 11 |
B |
1007 |
992 |
88.90 |
|
|
|
| 12 |
B |
672 |
661 |
159.28 |
|
|
|
| 13 |
B |
339 |
334 |
55.07 |
|
|
|
| 14 |
B |
308 |
304 |
61.10 |
|
|
|
| 15 |
B |
278 |
274 |
29.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7316.6 cm
-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 7206.8 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 LSDA/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Se |
1.130 |
|
|
|
| 2 |
O |
-0.466 |
|
|
|
| 3 |
O |
-0.466 |
|
|
|
| 4 |
O |
-0.490 |
|
|
|
| 5 |
O |
-0.490 |
|
|
|
| 6 |
H |
0.391 |
|
|
|
| 7 |
H |
0.391 |
|
|
|
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 |
-2.398 |
2.398 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-37.594 |
-6.444 |
0.000 |
| y |
-6.444 |
-43.451 |
0.000 |
| z |
0.000 |
0.000 |
-42.351 |
|
| Traceless |
| | x | y | z |
| x |
5.307 |
-6.444 |
0.000 |
| y |
-6.444 |
-3.478 |
0.000 |
| z |
0.000 |
0.000 |
-1.829 |
|
| Polar |
| 3z2-r2 | -3.658 |
| x2-y2 | 5.857 |
| xy | -6.444 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
6.220 |
-0.277 |
0.000 |
| y |
-0.277 |
7.034 |
0.000 |
| z |
0.000 |
0.000 |
6.140 |
<r2> (average value of r
2) Å
2
| <r2> |
125.653 |
| (<r2>)1/2 |
11.210 |