Vibrational Frequencies calculated at B3PW91/6-31G**
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 |
2448 |
2346 |
16.36 |
|
|
|
2 |
A |
783 |
751 |
0.00 |
|
|
|
3 |
A |
390 |
374 |
6.56 |
|
|
|
4 |
A |
309 |
297 |
0.00 |
|
|
|
5 |
B |
2450 |
2348 |
22.25 |
|
|
|
6 |
B |
792 |
759 |
13.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3586.4 cm
-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 3437.2 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 B3PW91/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
-0.122 |
|
|
|
2 |
Se |
-0.122 |
|
|
|
3 |
H |
0.122 |
|
|
|
4 |
H |
0.122 |
|
|
|
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 |
0.996 |
0.996 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.363 |
1.878 |
0.000 |
y |
1.878 |
-35.522 |
0.000 |
z |
0.000 |
0.000 |
-37.447 |
|
Traceless |
| x | y | z |
x |
-0.878 |
1.878 |
0.000 |
y |
1.878 |
1.883 |
0.000 |
z |
0.000 |
0.000 |
-1.005 |
|
Polar |
3z2-r2 | -2.009 |
x2-y2 | -1.841 |
xy | 1.878 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.145 |
0.486 |
0.000 |
y |
0.486 |
9.123 |
0.000 |
z |
0.000 |
0.000 |
5.100 |
<r2> (average value of r
2) Å
2
<r2> |
122.296 |
(<r2>)1/2 |
11.059 |