Vibrational Frequencies calculated at wB97X-D/6-31G(2df,p)
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 |
2496 |
2496 |
10.32 |
164.72 |
0.08 |
0.15 |
2 |
A |
810 |
810 |
0.11 |
17.92 |
0.37 |
0.54 |
3 |
A |
401 |
401 |
4.65 |
5.73 |
0.75 |
0.86 |
4 |
A |
331 |
331 |
0.02 |
8.52 |
0.20 |
0.33 |
5 |
B |
2499 |
2499 |
15.96 |
95.64 |
0.75 |
0.86 |
6 |
B |
814 |
814 |
13.44 |
5.62 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3675.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3675.2 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 wB97X-D/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
-0.174 |
|
|
|
2 |
Se |
-0.174 |
|
|
|
3 |
H |
0.174 |
|
|
|
4 |
H |
0.174 |
|
|
|
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 |
0.838 |
0.838 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.341 |
1.710 |
0.000 |
y |
1.710 |
-35.625 |
0.000 |
z |
0.000 |
0.000 |
-37.335 |
|
Traceless |
| x | y | z |
x |
-0.861 |
1.710 |
0.000 |
y |
1.710 |
1.712 |
0.000 |
z |
0.000 |
0.000 |
-0.852 |
|
Polar |
3z2-r2 | -1.703 |
x2-y2 | -1.715 |
xy | 1.710 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.195 |
0.439 |
0.000 |
y |
0.439 |
9.804 |
0.000 |
z |
0.000 |
0.000 |
6.164 |
<r2> (average value of r
2) Å
2
<r2> |
117.827 |
(<r2>)1/2 |
10.855 |