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 |
837 |
831 |
0.00 |
|
|
|
2 |
A1 |
616 |
611 |
0.00 |
|
|
|
3 |
A1 |
533 |
529 |
0.00 |
|
|
|
4 |
A1 |
191 |
190 |
0.00 |
|
|
|
5 |
B1 |
82 |
81 |
0.00 |
|
|
|
6 |
B2 |
776 |
770 |
530.71 |
|
|
|
7 |
B2 |
597 |
593 |
0.96 |
|
|
|
8 |
B2 |
475 |
471 |
219.25 |
|
|
|
9 |
E1 |
873 |
866 |
514.00 |
|
|
|
9 |
E1 |
873 |
866 |
514.00 |
|
|
|
10 |
E1 |
473 |
470 |
10.26 |
|
|
|
10 |
E1 |
473 |
470 |
10.26 |
|
|
|
11 |
E1 |
340 |
338 |
1.37 |
|
|
|
11 |
E1 |
340 |
338 |
1.37 |
|
|
|
12 |
E1 |
148 |
147 |
0.28 |
|
|
|
12 |
E1 |
148 |
147 |
0.28 |
|
|
|
13 |
E2 |
580 |
575 |
0.00 |
|
|
|
13 |
E2 |
580 |
575 |
0.00 |
|
|
|
14 |
E2 |
418 |
415 |
0.00 |
|
|
|
14 |
E2 |
418 |
415 |
0.00 |
|
|
|
15 |
E2 |
275 |
273 |
0.00 |
|
|
|
15 |
E2 |
275 |
273 |
0.00 |
|
|
|
16 |
E3 |
811 |
804 |
0.00 |
|
|
|
16 |
E3 |
811 |
804 |
0.00 |
|
|
|
17 |
E3 |
477 |
474 |
0.00 |
|
|
|
17 |
E3 |
477 |
474 |
0.00 |
|
|
|
18 |
E3 |
348 |
345 |
0.00 |
|
|
|
18 |
E3 |
348 |
345 |
0.00 |
|
|
|
19 |
E3 |
197 |
196 |
0.00 |
|
|
|
19 |
E3 |
197 |
196 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6993.3 cm
-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 6939.4 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 |
S |
1.361 |
|
|
|
2 |
S |
1.361 |
|
|
|
3 |
F |
-0.280 |
|
|
|
4 |
F |
-0.280 |
|
|
|
5 |
F |
-0.280 |
|
|
|
6 |
F |
-0.280 |
|
|
|
7 |
F |
-0.242 |
|
|
|
8 |
F |
-0.280 |
|
|
|
9 |
F |
-0.280 |
|
|
|
10 |
F |
-0.280 |
|
|
|
11 |
F |
-0.280 |
|
|
|
12 |
F |
-0.242 |
|
|
|
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 |
-75.413 |
0.000 |
0.000 |
y |
0.000 |
-75.413 |
0.000 |
z |
0.000 |
0.000 |
-74.170 |
|
Traceless |
| x | y | z |
x |
-0.622 |
0.000 |
0.000 |
y |
0.000 |
-0.622 |
0.000 |
z |
0.000 |
0.000 |
1.244 |
|
Polar |
3z2-r2 | 2.488 |
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 |
7.396 |
0.000 |
0.000 |
y |
0.000 |
7.396 |
0.000 |
z |
0.000 |
0.000 |
10.622 |
<r2> (average value of r
2) Å
2
<r2> |
533.710 |
(<r2>)1/2 |
23.102 |