Vibrational Frequencies calculated at B3LYP/cc-pVQZ
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 |
2367 |
2293 |
10.52 |
221.31 |
0.08 |
0.15 |
2 |
A |
737 |
714 |
0.05 |
18.80 |
0.33 |
0.50 |
3 |
A |
356 |
345 |
4.30 |
5.07 |
0.75 |
0.85 |
4 |
A |
282 |
273 |
0.02 |
11.71 |
0.20 |
0.33 |
5 |
B |
2368 |
2294 |
15.34 |
114.71 |
0.75 |
0.86 |
6 |
B |
735 |
712 |
11.13 |
4.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3422.0 cm
-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 3315.2 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/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
-0.073 |
|
|
|
2 |
Se |
-0.073 |
|
|
|
3 |
H |
0.073 |
|
|
|
4 |
H |
0.073 |
|
|
|
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 |
0.777 |
0.777 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.050 |
1.581 |
0.000 |
y |
1.581 |
-36.097 |
0.000 |
z |
0.000 |
0.000 |
-38.126 |
|
Traceless |
| x | y | z |
x |
-0.938 |
1.581 |
0.000 |
y |
1.581 |
1.990 |
0.000 |
z |
0.000 |
0.000 |
-1.052 |
|
Polar |
3z2-r2 | -2.105 |
x2-y2 | -1.952 |
xy | 1.581 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.790 |
0.416 |
0.000 |
y |
0.416 |
11.118 |
0.000 |
z |
0.000 |
0.000 |
6.760 |
<r2> (average value of r
2) Å
2
<r2> |
125.688 |
(<r2>)1/2 |
11.211 |