Vibrational Frequencies calculated at LSDA/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 |
3611 |
3552 |
35.11 |
|
|
|
| 2 |
A |
1043 |
1026 |
88.87 |
|
|
|
| 3 |
A |
938 |
922 |
55.93 |
|
|
|
| 4 |
A |
649 |
639 |
72.55 |
|
|
|
| 5 |
A |
345 |
339 |
96.56 |
|
|
|
| 6 |
A |
318 |
313 |
0.52 |
|
|
|
| 7 |
A |
237 |
233 |
0.46 |
|
|
|
| 8 |
A |
167 |
164 |
90.45 |
|
|
|
| 9 |
B |
3607 |
3548 |
173.13 |
|
|
|
| 10 |
B |
1095 |
1077 |
128.48 |
|
|
|
| 11 |
B |
1005 |
989 |
85.99 |
|
|
|
| 12 |
B |
664 |
654 |
154.32 |
|
|
|
| 13 |
B |
343 |
338 |
85.93 |
|
|
|
| 14 |
B |
321 |
316 |
48.63 |
|
|
|
| 15 |
B |
275 |
270 |
25.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7308.0 cm
-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 7188.9 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/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Se |
1.059 |
|
|
|
| 2 |
O |
-0.414 |
|
|
|
| 3 |
O |
-0.414 |
|
|
|
| 4 |
O |
-0.555 |
|
|
|
| 5 |
O |
-0.555 |
|
|
|
| 6 |
H |
0.439 |
|
|
|
| 7 |
H |
0.439 |
|
|
|
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 |
-2.325 |
2.325 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-37.040 |
-6.696 |
0.000 |
| y |
-6.696 |
-42.524 |
0.000 |
| z |
0.000 |
0.000 |
-41.267 |
|
| Traceless |
| | x | y | z |
| x |
4.856 |
-6.696 |
0.000 |
| y |
-6.696 |
-3.371 |
0.000 |
| z |
0.000 |
0.000 |
-1.485 |
|
| Polar |
| 3z2-r2 | -2.969 |
| x2-y2 | 5.484 |
| xy | -6.696 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.228 |
-0.393 |
0.000 |
| y |
-0.393 |
6.019 |
0.000 |
| z |
0.000 |
0.000 |
5.043 |
<r2> (average value of r
2) Å
2
| <r2> |
124.904 |
| (<r2>)1/2 |
11.176 |