Vibrational Frequencies calculated at B3PW91/6-31+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 |
2425 |
2328 |
14.12 |
|
|
|
2 |
A |
762 |
731 |
0.00 |
|
|
|
3 |
A |
382 |
367 |
7.77 |
|
|
|
4 |
A |
307 |
295 |
0.02 |
|
|
|
5 |
B |
2427 |
2330 |
19.90 |
|
|
|
6 |
B |
763 |
732 |
14.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3532.3 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 3391.3 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 B3PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
-0.129 |
|
|
|
2 |
Se |
-0.129 |
|
|
|
3 |
H |
0.129 |
|
|
|
4 |
H |
0.129 |
|
|
|
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 |
1.056 |
1.056 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.910 |
2.003 |
0.000 |
y |
2.003 |
-36.126 |
0.000 |
z |
0.000 |
0.000 |
-38.031 |
|
Traceless |
| x | y | z |
x |
-0.831 |
2.003 |
0.000 |
y |
2.003 |
1.844 |
0.000 |
z |
0.000 |
0.000 |
-1.013 |
|
Polar |
3z2-r2 | -2.026 |
x2-y2 | -1.784 |
xy | 2.003 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.005 |
0.401 |
0.000 |
y |
0.401 |
9.777 |
0.000 |
z |
0.000 |
0.000 |
5.976 |
<r2> (average value of r
2) Å
2
<r2> |
123.025 |
(<r2>)1/2 |
11.092 |