Vibrational Frequencies calculated at BLYP/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 |
A1 |
685 |
680 |
42.17 |
13.50 |
0.00 |
0.00 |
| 2 |
A1 |
557 |
553 |
0.91 |
11.41 |
0.45 |
0.62 |
| 3 |
A1 |
312 |
309 |
18.23 |
1.12 |
0.40 |
0.57 |
| 4 |
A1 |
141 |
140 |
0.77 |
0.51 |
0.71 |
0.83 |
| 5 |
A2 |
312 |
310 |
0.00 |
1.76 |
0.75 |
0.86 |
| 6 |
B1 |
684 |
679 |
80.14 |
4.66 |
0.75 |
0.86 |
| 7 |
B1 |
202 |
201 |
9.04 |
0.03 |
0.75 |
0.86 |
| 8 |
B2 |
611 |
606 |
243.22 |
0.58 |
0.75 |
0.86 |
| 9 |
B2 |
348 |
345 |
6.30 |
1.17 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1926.0 cm
-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 1911.1 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 BLYP/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Se |
1.242 |
|
|
|
| 2 |
F |
-0.342 |
|
|
|
| 3 |
F |
-0.342 |
|
|
|
| 4 |
F |
-0.279 |
|
|
|
| 5 |
F |
-0.279 |
|
|
|
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 |
1.611 |
1.611 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-36.335 |
0.000 |
0.000 |
| y |
0.000 |
-42.298 |
0.000 |
| z |
0.000 |
0.000 |
-34.852 |
|
| Traceless |
| | x | y | z |
| x |
2.239 |
0.000 |
0.000 |
| y |
0.000 |
-6.704 |
0.000 |
| z |
0.000 |
0.000 |
4.465 |
|
| Polar |
| 3z2-r2 | 8.930 |
| x2-y2 | 5.962 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.943 |
0.000 |
0.000 |
| y |
0.000 |
5.131 |
0.000 |
| z |
0.000 |
0.000 |
3.244 |
<r2> (average value of r
2) Å
2
| <r2> |
131.067 |
| (<r2>)1/2 |
11.448 |