Vibrational Frequencies calculated at LSDA/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 |
941 |
923 |
0.00 |
|
|
|
2 |
A1 |
696 |
683 |
0.00 |
|
|
|
3 |
A1 |
591 |
580 |
0.00 |
|
|
|
4 |
A1 |
253 |
248 |
0.00 |
|
|
|
5 |
B1 |
112 |
110 |
0.00 |
|
|
|
6 |
B2 |
854 |
838 |
528.94 |
|
|
|
7 |
B2 |
669 |
656 |
0.02 |
|
|
|
8 |
B2 |
516 |
506 |
209.14 |
|
|
|
9 |
E1 |
984 |
966 |
557.56 |
|
|
|
9 |
E1 |
984 |
966 |
557.56 |
|
|
|
10 |
E1 |
510 |
500 |
16.54 |
|
|
|
10 |
E1 |
510 |
500 |
16.54 |
|
|
|
11 |
E1 |
374 |
367 |
2.43 |
|
|
|
11 |
E1 |
374 |
367 |
2.43 |
|
|
|
12 |
E1 |
172 |
169 |
0.36 |
|
|
|
12 |
E1 |
172 |
169 |
0.36 |
|
|
|
13 |
E2 |
649 |
637 |
0.00 |
|
|
|
13 |
E2 |
649 |
637 |
0.00 |
|
|
|
14 |
E2 |
451 |
443 |
0.00 |
|
|
|
14 |
E2 |
451 |
443 |
0.00 |
|
|
|
15 |
E2 |
309 |
303 |
0.00 |
|
|
|
15 |
E2 |
309 |
303 |
0.00 |
|
|
|
16 |
E3 |
910 |
893 |
0.00 |
|
|
|
16 |
E3 |
910 |
893 |
0.00 |
|
|
|
17 |
E3 |
516 |
506 |
0.00 |
|
|
|
17 |
E3 |
516 |
506 |
0.00 |
|
|
|
18 |
E3 |
379 |
372 |
0.00 |
|
|
|
18 |
E3 |
379 |
372 |
0.00 |
|
|
|
19 |
E3 |
230 |
226 |
0.00 |
|
|
|
19 |
E3 |
230 |
226 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7798.8 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 7652.9 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/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.202 |
|
|
|
2 |
S |
1.202 |
|
|
|
3 |
F |
-0.249 |
|
|
|
4 |
F |
-0.249 |
|
|
|
5 |
F |
-0.249 |
|
|
|
6 |
F |
-0.249 |
|
|
|
7 |
F |
-0.206 |
|
|
|
8 |
F |
-0.249 |
|
|
|
9 |
F |
-0.249 |
|
|
|
10 |
F |
-0.249 |
|
|
|
11 |
F |
-0.249 |
|
|
|
12 |
F |
-0.206 |
|
|
|
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 |
-74.773 |
0.000 |
0.000 |
y |
0.000 |
-74.773 |
0.000 |
z |
0.000 |
0.000 |
-73.964 |
|
Traceless |
| x | y | z |
x |
-0.405 |
0.000 |
0.000 |
y |
0.000 |
-0.405 |
0.000 |
z |
0.000 |
0.000 |
0.809 |
|
Polar |
3z2-r2 | 1.618 |
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 |
6.716 |
0.000 |
0.000 |
y |
0.000 |
6.716 |
0.000 |
z |
0.000 |
0.000 |
8.677 |
<r2> (average value of r
2) Å
2
<r2> |
492.269 |
(<r2>)1/2 |
22.187 |