Vibrational Frequencies calculated at LSDA/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 |
880 |
865 |
0.00 |
|
|
|
2 |
A1 |
641 |
631 |
0.00 |
|
|
|
3 |
A1 |
578 |
568 |
0.00 |
|
|
|
4 |
A1 |
232 |
228 |
0.00 |
|
|
|
5 |
B1 |
95 |
93 |
0.00 |
|
|
|
6 |
B2 |
790 |
777 |
594.08 |
|
|
|
7 |
B2 |
621 |
611 |
3.89 |
|
|
|
8 |
B2 |
498 |
490 |
252.25 |
|
|
|
9 |
E1 |
898 |
883 |
631.14 |
|
|
|
9 |
E1 |
898 |
883 |
631.14 |
|
|
|
10 |
E1 |
506 |
498 |
19.89 |
|
|
|
10 |
E1 |
506 |
498 |
19.89 |
|
|
|
11 |
E1 |
366 |
360 |
2.37 |
|
|
|
11 |
E1 |
366 |
360 |
2.37 |
|
|
|
12 |
E1 |
159 |
157 |
0.44 |
|
|
|
12 |
E1 |
159 |
157 |
0.44 |
|
|
|
13 |
E2 |
592 |
582 |
0.00 |
|
|
|
13 |
E2 |
592 |
582 |
0.00 |
|
|
|
14 |
E2 |
445 |
438 |
0.00 |
|
|
|
14 |
E2 |
445 |
438 |
0.00 |
|
|
|
15 |
E2 |
298 |
293 |
0.00 |
|
|
|
15 |
E2 |
298 |
293 |
0.00 |
|
|
|
16 |
E3 |
816 |
803 |
0.00 |
|
|
|
16 |
E3 |
816 |
803 |
0.00 |
|
|
|
17 |
E3 |
514 |
505 |
0.00 |
|
|
|
17 |
E3 |
514 |
505 |
0.00 |
|
|
|
18 |
E3 |
373 |
367 |
0.00 |
|
|
|
18 |
E3 |
373 |
367 |
0.00 |
|
|
|
19 |
E3 |
223 |
220 |
0.00 |
|
|
|
19 |
E3 |
223 |
220 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7355.8 cm
-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 7235.9 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 LSDA/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.170 |
|
|
|
2 |
S |
1.170 |
|
|
|
3 |
F |
-0.240 |
|
|
|
4 |
F |
-0.240 |
|
|
|
5 |
F |
-0.240 |
|
|
|
6 |
F |
-0.240 |
|
|
|
7 |
F |
-0.210 |
|
|
|
8 |
F |
-0.240 |
|
|
|
9 |
F |
-0.240 |
|
|
|
10 |
F |
-0.240 |
|
|
|
11 |
F |
-0.240 |
|
|
|
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 |
-78.783 |
0.000 |
0.000 |
y |
0.000 |
-78.783 |
0.000 |
z |
0.000 |
0.000 |
-77.257 |
|
Traceless |
| x | y | z |
x |
-0.763 |
0.000 |
0.000 |
y |
0.000 |
-0.763 |
0.000 |
z |
0.000 |
0.000 |
1.526 |
|
Polar |
3z2-r2 | 3.052 |
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 |
6.720 |
0.000 |
0.000 |
y |
0.000 |
6.720 |
0.000 |
z |
0.000 |
0.000 |
8.916 |
<r2> (average value of r
2) Å
2
<r2> |
505.125 |
(<r2>)1/2 |
22.475 |