Vibrational Frequencies calculated at B3LYP/6-31G**
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 |
3758 |
3611 |
22.35 |
|
|
|
2 |
A |
1090 |
1047 |
89.22 |
|
|
|
3 |
A |
954 |
917 |
52.85 |
|
|
|
4 |
A |
671 |
645 |
65.67 |
|
|
|
5 |
A |
347 |
334 |
73.48 |
|
|
|
6 |
A |
316 |
303 |
8.44 |
|
|
|
7 |
A |
252 |
242 |
4.53 |
|
|
|
8 |
A |
169 |
163 |
74.28 |
|
|
|
9 |
B |
3755 |
3608 |
194.00 |
|
|
|
10 |
B |
1133 |
1089 |
123.11 |
|
|
|
11 |
B |
1020 |
980 |
76.65 |
|
|
|
12 |
B |
688 |
661 |
144.44 |
|
|
|
13 |
B |
348 |
334 |
79.63 |
|
|
|
14 |
B |
321 |
308 |
34.72 |
|
|
|
15 |
B |
279 |
268 |
39.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7550.0 cm
-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 7254.0 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 B3LYP/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
1.392 |
|
|
|
2 |
O |
-0.521 |
|
|
|
3 |
O |
-0.521 |
|
|
|
4 |
O |
-0.525 |
|
|
|
5 |
O |
-0.525 |
|
|
|
6 |
H |
0.350 |
|
|
|
7 |
H |
0.350 |
|
|
|
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 |
-2.231 |
2.231 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.103 |
-6.107 |
0.000 |
y |
-6.107 |
-42.311 |
0.000 |
z |
0.000 |
0.000 |
-41.516 |
|
Traceless |
| x | y | z |
x |
5.810 |
-6.107 |
0.000 |
y |
-6.107 |
-3.502 |
0.000 |
z |
0.000 |
0.000 |
-2.308 |
|
Polar |
3z2-r2 | -4.617 |
x2-y2 | 6.208 |
xy | -6.107 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.963 |
-0.450 |
0.000 |
y |
-0.450 |
5.717 |
0.000 |
z |
0.000 |
0.000 |
4.782 |
<r2> (average value of r
2) Å
2
<r2> |
125.447 |
(<r2>)1/2 |
11.200 |