Vibrational Frequencies calculated at HSEh1PBE/6-31G(2df,p)
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 |
943 |
903 |
0.00 |
|
|
|
2 |
A1 |
696 |
666 |
0.00 |
|
|
|
3 |
A1 |
634 |
607 |
0.00 |
|
|
|
4 |
A1 |
259 |
248 |
0.00 |
|
|
|
5 |
B1 |
107 |
102 |
0.00 |
|
|
|
6 |
B2 |
845 |
809 |
566.96 |
|
|
|
7 |
B2 |
679 |
650 |
13.59 |
|
|
|
8 |
B2 |
546 |
523 |
194.98 |
|
|
|
9 |
E1 |
965 |
925 |
558.15 |
|
|
|
9 |
E1 |
965 |
925 |
558.15 |
|
|
|
10 |
E1 |
562 |
538 |
13.80 |
|
|
|
10 |
E1 |
562 |
538 |
13.80 |
|
|
|
11 |
E1 |
410 |
392 |
1.75 |
|
|
|
11 |
E1 |
410 |
392 |
1.75 |
|
|
|
12 |
E1 |
186 |
178 |
0.30 |
|
|
|
12 |
E1 |
186 |
178 |
0.30 |
|
|
|
13 |
E2 |
633 |
606 |
0.00 |
|
|
|
13 |
E2 |
633 |
606 |
0.00 |
|
|
|
14 |
E2 |
493 |
473 |
0.00 |
|
|
|
14 |
E2 |
493 |
473 |
0.00 |
|
|
|
15 |
E2 |
343 |
328 |
0.00 |
|
|
|
15 |
E2 |
343 |
328 |
0.00 |
|
|
|
16 |
E3 |
892 |
854 |
0.00 |
|
|
|
16 |
E3 |
892 |
854 |
0.00 |
|
|
|
17 |
E3 |
571 |
547 |
0.00 |
|
|
|
17 |
E3 |
571 |
547 |
0.00 |
|
|
|
18 |
E3 |
419 |
401 |
0.00 |
|
|
|
18 |
E3 |
419 |
401 |
0.00 |
|
|
|
19 |
E3 |
255 |
245 |
0.00 |
|
|
|
19 |
E3 |
255 |
245 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8082.6 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 7740.7 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/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.642 |
|
|
|
2 |
S |
0.642 |
|
|
|
3 |
F |
-0.155 |
|
|
|
4 |
F |
-0.155 |
|
|
|
5 |
F |
-0.155 |
|
|
|
6 |
F |
-0.155 |
|
|
|
7 |
F |
-0.023 |
|
|
|
8 |
F |
-0.155 |
|
|
|
9 |
F |
-0.155 |
|
|
|
10 |
F |
-0.155 |
|
|
|
11 |
F |
-0.155 |
|
|
|
12 |
F |
-0.023 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-73.874 |
0.000 |
0.000 |
y |
0.000 |
-73.874 |
0.000 |
z |
0.000 |
0.000 |
-73.311 |
|
Traceless |
| x | y | z |
x |
-0.282 |
0.000 |
0.000 |
y |
0.000 |
-0.282 |
0.000 |
z |
0.000 |
0.000 |
0.564 |
|
Polar |
3z2-r2 | 1.127 |
x2-y2 | 0.000 |
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 |
7.118 |
0.000 |
0.000 |
y |
0.000 |
7.118 |
0.000 |
z |
0.000 |
0.000 |
9.045 |
<r2> (average value of r
2) Å
2
<r2> |
490.479 |
(<r2>)1/2 |
22.147 |