Vibrational Frequencies calculated at BLYP/cc-pVDZ
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 |
824 |
826 |
0.00 |
|
|
|
2 |
A1 |
598 |
599 |
0.00 |
|
|
|
3 |
A1 |
522 |
523 |
0.00 |
|
|
|
4 |
A1 |
181 |
181 |
0.00 |
|
|
|
5 |
B1 |
70 |
70 |
0.00 |
|
|
|
6 |
B2 |
766 |
767 |
560.58 |
|
|
|
7 |
B2 |
580 |
581 |
2.66 |
|
|
|
8 |
B2 |
471 |
472 |
225.49 |
|
|
|
9 |
E1 |
859 |
860 |
542.79 |
|
|
|
9 |
E1 |
859 |
860 |
542.79 |
|
|
|
10 |
E1 |
465 |
466 |
11.29 |
|
|
|
10 |
E1 |
465 |
466 |
11.29 |
|
|
|
11 |
E1 |
335 |
336 |
1.14 |
|
|
|
11 |
E1 |
335 |
336 |
1.14 |
|
|
|
12 |
E1 |
140 |
140 |
0.34 |
|
|
|
12 |
E1 |
140 |
140 |
0.34 |
|
|
|
13 |
E2 |
571 |
572 |
0.00 |
|
|
|
13 |
E2 |
571 |
572 |
0.00 |
|
|
|
14 |
E2 |
407 |
408 |
0.00 |
|
|
|
14 |
E2 |
407 |
408 |
0.00 |
|
|
|
15 |
E2 |
270 |
271 |
0.00 |
|
|
|
15 |
E2 |
270 |
271 |
0.00 |
|
|
|
16 |
E3 |
801 |
802 |
0.00 |
|
|
|
16 |
E3 |
801 |
802 |
0.00 |
|
|
|
17 |
E3 |
471 |
471 |
0.00 |
|
|
|
17 |
E3 |
471 |
471 |
0.00 |
|
|
|
18 |
E3 |
341 |
342 |
0.00 |
|
|
|
18 |
E3 |
341 |
342 |
0.00 |
|
|
|
19 |
E3 |
193 |
194 |
0.00 |
|
|
|
19 |
E3 |
193 |
194 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6859.1 cm
-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 6870.1 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.137 |
|
|
|
2 |
S |
1.137 |
|
|
|
3 |
F |
-0.232 |
|
|
|
4 |
F |
-0.232 |
|
|
|
5 |
F |
-0.232 |
|
|
|
6 |
F |
-0.232 |
|
|
|
7 |
F |
-0.208 |
|
|
|
8 |
F |
-0.232 |
|
|
|
9 |
F |
-0.232 |
|
|
|
10 |
F |
-0.232 |
|
|
|
11 |
F |
-0.232 |
|
|
|
12 |
F |
-0.208 |
|
|
|
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 |
-76.672 |
0.000 |
0.000 |
y |
0.000 |
-76.672 |
0.000 |
z |
0.000 |
0.000 |
-74.934 |
|
Traceless |
| x | y | z |
x |
-0.869 |
0.000 |
0.000 |
y |
0.000 |
-0.869 |
0.000 |
z |
0.000 |
0.000 |
1.738 |
|
Polar |
3z2-r2 | 3.475 |
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 |
7.252 |
0.000 |
0.000 |
y |
0.000 |
7.252 |
0.000 |
z |
0.000 |
0.000 |
10.809 |
<r2> (average value of r
2) Å
2
<r2> |
548.586 |
(<r2>)1/2 |
23.422 |