Vibrational Frequencies calculated at M06-2X/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 |
3805 |
3623 |
48.58 |
|
|
|
2 |
A |
1103 |
1050 |
90.28 |
|
|
|
3 |
A |
1005 |
957 |
64.22 |
|
|
|
4 |
A |
740 |
704 |
81.47 |
|
|
|
5 |
A |
383 |
364 |
129.85 |
|
|
|
6 |
A |
354 |
337 |
0.38 |
|
|
|
7 |
A |
270 |
257 |
1.64 |
|
|
|
8 |
A |
229 |
218 |
65.71 |
|
|
|
9 |
B |
3801 |
3619 |
292.91 |
|
|
|
10 |
B |
1146 |
1091 |
161.69 |
|
|
|
11 |
B |
1072 |
1021 |
90.97 |
|
|
|
12 |
B |
746 |
710 |
163.93 |
|
|
|
13 |
B |
383 |
365 |
139.56 |
|
|
|
14 |
B |
358 |
341 |
21.52 |
|
|
|
15 |
B |
325 |
310 |
18.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7860.2 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 7484.5 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 M06-2X/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
1.504 |
|
|
|
2 |
O |
-0.572 |
|
|
|
3 |
O |
-0.572 |
|
|
|
4 |
O |
-0.582 |
|
|
|
5 |
O |
-0.582 |
|
|
|
6 |
H |
0.402 |
|
|
|
7 |
H |
0.402 |
|
|
|
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 |
-2.777 |
2.777 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.278 |
-6.449 |
0.000 |
y |
-6.449 |
-44.360 |
0.000 |
z |
0.000 |
0.000 |
-42.172 |
|
Traceless |
| x | y | z |
x |
5.989 |
-6.449 |
0.000 |
y |
-6.449 |
-4.635 |
0.000 |
z |
0.000 |
0.000 |
-1.353 |
|
Polar |
3z2-r2 | -2.707 |
x2-y2 | 7.083 |
xy | -6.449 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.488 |
-0.244 |
0.000 |
y |
-0.244 |
6.341 |
0.000 |
z |
0.000 |
0.000 |
5.470 |
<r2> (average value of r
2) Å
2
<r2> |
123.838 |
(<r2>)1/2 |
11.128 |