Vibrational Frequencies calculated at B1B95/6-31+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 |
3809 |
3643 |
43.88 |
|
|
|
2 |
A |
1079 |
1032 |
80.26 |
|
|
|
3 |
A |
975 |
933 |
62.86 |
|
|
|
4 |
A |
692 |
662 |
79.30 |
|
|
|
5 |
A |
353 |
337 |
85.48 |
|
|
|
6 |
A |
327 |
313 |
5.73 |
|
|
|
7 |
A |
256 |
244 |
0.71 |
|
|
|
8 |
A |
175 |
167 |
87.80 |
|
|
|
9 |
B |
3805 |
3640 |
244.14 |
|
|
|
10 |
B |
1123 |
1074 |
143.08 |
|
|
|
11 |
B |
1042 |
997 |
91.31 |
|
|
|
12 |
B |
701 |
671 |
162.44 |
|
|
|
13 |
B |
357 |
341 |
72.49 |
|
|
|
14 |
B |
326 |
312 |
52.58 |
|
|
|
15 |
B |
285 |
273 |
35.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7652.2 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 7320.1 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 B1B95/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
1.386 |
|
|
|
2 |
O |
-0.538 |
|
|
|
3 |
O |
-0.538 |
|
|
|
4 |
O |
-0.542 |
|
|
|
5 |
O |
-0.542 |
|
|
|
6 |
H |
0.388 |
|
|
|
7 |
H |
0.388 |
|
|
|
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 |
-2.638 |
2.638 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.341 |
-6.291 |
0.000 |
y |
-6.291 |
-43.693 |
0.000 |
z |
0.000 |
0.000 |
-41.787 |
|
Traceless |
| x | y | z |
x |
5.398 |
-6.291 |
0.000 |
y |
-6.291 |
-4.129 |
0.000 |
z |
0.000 |
0.000 |
-1.270 |
|
Polar |
3z2-r2 | -2.539 |
x2-y2 | 6.351 |
xy | -6.291 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.744 |
-0.243 |
0.000 |
y |
-0.243 |
6.551 |
0.000 |
z |
0.000 |
0.000 |
5.713 |
<r2> (average value of r
2) Å
2
<r2> |
124.328 |
(<r2>)1/2 |
11.150 |