Vibrational Frequencies calculated at wB97X-D/CEP-121G
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 |
741 |
741 |
0.00 |
|
|
|
2 |
A1 |
541 |
541 |
0.00 |
|
|
|
3 |
A1 |
409 |
409 |
0.01 |
|
|
|
4 |
A1 |
164 |
164 |
0.00 |
|
|
|
5 |
B1 |
64 |
64 |
0.00 |
|
|
|
6 |
B2 |
714 |
714 |
401.55 |
|
|
|
7 |
B2 |
531 |
531 |
20.51 |
|
|
|
8 |
B2 |
359 |
359 |
287.53 |
|
|
|
9 |
E1 |
802 |
802 |
391.81 |
|
|
|
9 |
E1 |
802 |
802 |
391.81 |
|
|
|
10 |
E1 |
356 |
356 |
19.80 |
|
|
|
10 |
E1 |
356 |
356 |
19.80 |
|
|
|
11 |
E1 |
258 |
258 |
3.11 |
|
|
|
11 |
E1 |
258 |
258 |
3.11 |
|
|
|
12 |
E1 |
121 |
121 |
0.28 |
|
|
|
12 |
E1 |
121 |
121 |
0.28 |
|
|
|
13 |
E2 |
526 |
526 |
0.00 |
|
|
|
13 |
E2 |
526 |
526 |
0.00 |
|
|
|
14 |
E2 |
312 |
312 |
0.00 |
|
|
|
14 |
E2 |
312 |
312 |
0.00 |
|
|
|
15 |
E2 |
206 |
206 |
0.00 |
|
|
|
15 |
E2 |
206 |
206 |
0.00 |
|
|
|
16 |
E3 |
761 |
761 |
0.00 |
|
|
|
16 |
E3 |
761 |
761 |
0.00 |
|
|
|
17 |
E3 |
359 |
359 |
0.00 |
|
|
|
17 |
E3 |
359 |
359 |
0.00 |
|
|
|
18 |
E3 |
253 |
253 |
0.00 |
|
|
|
18 |
E3 |
253 |
253 |
0.00 |
|
|
|
19 |
E3 |
143 |
143 |
0.00 |
|
|
|
19 |
E3 |
143 |
143 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5860.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5860.1 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 wB97X-D/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.246 |
|
|
|
2 |
S |
1.246 |
|
|
|
3 |
F |
-0.259 |
|
|
|
4 |
F |
-0.259 |
|
|
|
5 |
F |
-0.259 |
|
|
|
6 |
F |
-0.259 |
|
|
|
7 |
F |
-0.210 |
|
|
|
8 |
F |
-0.259 |
|
|
|
9 |
F |
-0.259 |
|
|
|
10 |
F |
-0.259 |
|
|
|
11 |
F |
-0.259 |
|
|
|
12 |
F |
-0.210 |
|
|
|
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 |
-83.991 |
0.000 |
0.000 |
y |
0.000 |
-83.991 |
0.000 |
z |
0.000 |
0.000 |
-79.773 |
|
Traceless |
| x | y | z |
x |
-2.109 |
0.000 |
0.000 |
y |
0.000 |
-2.109 |
0.000 |
z |
0.000 |
0.000 |
4.218 |
|
Polar |
3z2-r2 | 8.436 |
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 |
10.228 |
0.000 |
0.000 |
y |
0.000 |
10.228 |
0.000 |
z |
0.000 |
0.000 |
18.307 |
<r2> (average value of r
2) Å
2
<r2> |
475.742 |
(<r2>)1/2 |
21.812 |