Vibrational Frequencies calculated at HSEh1PBE/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 |
A1 |
854 |
820 |
121.87 |
11.06 |
0.00 |
0.00 |
2 |
A1 |
550 |
528 |
3.59 |
10.75 |
0.49 |
0.65 |
3 |
A1 |
494 |
475 |
26.26 |
1.99 |
0.28 |
0.43 |
4 |
A1 |
205 |
197 |
0.95 |
0.48 |
0.72 |
0.84 |
5 |
A2 |
434 |
417 |
0.00 |
1.68 |
0.75 |
0.86 |
6 |
B1 |
828 |
795 |
174.66 |
4.91 |
0.75 |
0.86 |
7 |
B1 |
330 |
317 |
13.70 |
0.15 |
0.75 |
0.86 |
8 |
B2 |
741 |
712 |
581.70 |
1.37 |
0.75 |
0.86 |
9 |
B2 |
499 |
480 |
1.23 |
0.91 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2467.3 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 2369.6 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 HSEh1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.278 |
|
|
|
2 |
F |
-0.377 |
|
|
|
3 |
F |
-0.377 |
|
|
|
4 |
F |
-0.262 |
|
|
|
5 |
F |
-0.262 |
|
|
|
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 |
1.086 |
1.086 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.825 |
0.000 |
0.000 |
y |
0.000 |
-38.388 |
0.000 |
z |
0.000 |
0.000 |
-30.780 |
|
Traceless |
| x | y | z |
x |
2.759 |
0.000 |
0.000 |
y |
0.000 |
-7.086 |
0.000 |
z |
0.000 |
0.000 |
4.326 |
|
Polar |
3z2-r2 | 8.653 |
x2-y2 | 6.563 |
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 |
3.081 |
0.000 |
0.000 |
y |
0.000 |
4.089 |
0.000 |
z |
0.000 |
0.000 |
2.333 |
<r2> (average value of r
2) Å
2
<r2> |
108.982 |
(<r2>)1/2 |
10.439 |