Vibrational Frequencies calculated at B97D3/aug-cc-pVTZ
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 |
3665 |
3609 |
33.94 |
|
|
|
2 |
A |
1076 |
1060 |
62.39 |
|
|
|
3 |
A |
924 |
910 |
54.42 |
|
|
|
4 |
A |
620 |
611 |
73.77 |
|
|
|
5 |
A |
336 |
331 |
47.64 |
|
|
|
6 |
A |
314 |
309 |
9.11 |
|
|
|
7 |
A |
245 |
241 |
0.36 |
|
|
|
8 |
A |
163 |
161 |
72.22 |
|
|
|
9 |
B |
3662 |
3606 |
168.77 |
|
|
|
10 |
B |
1116 |
1099 |
110.49 |
|
|
|
11 |
B |
991 |
976 |
93.91 |
|
|
|
12 |
B |
631 |
621 |
146.02 |
|
|
|
13 |
B |
339 |
334 |
36.96 |
|
|
|
14 |
B |
320 |
315 |
40.20 |
|
|
|
15 |
B |
267 |
263 |
34.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7334.2 cm
-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 7222.0 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 B97D3/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
2.361 |
|
|
|
2 |
O |
-0.824 |
|
|
|
3 |
O |
-0.824 |
|
|
|
4 |
O |
-0.526 |
|
|
|
5 |
O |
-0.526 |
|
|
|
6 |
H |
0.170 |
|
|
|
7 |
H |
0.170 |
|
|
|
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 |
-2.502 |
2.502 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.385 |
-5.534 |
0.000 |
y |
-5.534 |
-43.120 |
0.000 |
z |
0.000 |
0.000 |
-41.301 |
|
Traceless |
| x | y | z |
x |
4.826 |
-5.534 |
0.000 |
y |
-5.534 |
-3.777 |
0.000 |
z |
0.000 |
0.000 |
-1.048 |
|
Polar |
3z2-r2 | -2.096 |
x2-y2 | 5.735 |
xy | -5.534 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.909 |
-0.259 |
0.000 |
y |
-0.259 |
7.385 |
0.000 |
z |
0.000 |
0.000 |
6.817 |
<r2> (average value of r
2) Å
2
<r2> |
126.293 |
(<r2>)1/2 |
11.238 |