Vibrational Frequencies calculated at mPW1PW91/6-311G*
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 |
2372 |
2264 |
13.46 |
206.02 |
0.09 |
0.17 |
2 |
A |
763 |
728 |
0.11 |
31.58 |
0.48 |
0.65 |
3 |
A |
385 |
367 |
6.56 |
19.49 |
0.75 |
0.86 |
4 |
A |
299 |
285 |
0.01 |
10.61 |
0.26 |
0.41 |
5 |
B |
2373 |
2265 |
19.51 |
151.64 |
0.75 |
0.86 |
6 |
B |
762 |
727 |
14.37 |
12.17 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3476.1 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 3317.6 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 mPW1PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
-0.165 |
|
|
|
2 |
Se |
-0.165 |
|
|
|
3 |
H |
0.165 |
|
|
|
4 |
H |
0.165 |
|
|
|
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 |
0.988 |
0.988 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.775 |
1.870 |
0.000 |
y |
1.870 |
-35.763 |
0.000 |
z |
0.000 |
0.000 |
-37.872 |
|
Traceless |
| x | y | z |
x |
-0.957 |
1.870 |
0.000 |
y |
1.870 |
2.060 |
0.000 |
z |
0.000 |
0.000 |
-1.103 |
|
Polar |
3z2-r2 | -2.206 |
x2-y2 | -2.011 |
xy | 1.870 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.277 |
0.464 |
0.000 |
y |
0.464 |
9.706 |
0.000 |
z |
0.000 |
0.000 |
5.240 |
<r2> (average value of r
2) Å
2
<r2> |
123.765 |
(<r2>)1/2 |
11.125 |