Vibrational Frequencies calculated at LSDA/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 |
928 |
918 |
0.00 |
|
|
|
2 |
A1 |
681 |
674 |
0.00 |
|
|
|
3 |
A1 |
582 |
576 |
0.00 |
|
|
|
4 |
A1 |
241 |
238 |
0.00 |
|
|
|
5 |
B1 |
97 |
96 |
0.00 |
|
|
|
6 |
B2 |
849 |
839 |
563.78 |
|
|
|
7 |
B2 |
654 |
647 |
0.20 |
|
|
|
8 |
B2 |
517 |
511 |
216.89 |
|
|
|
9 |
E1 |
971 |
960 |
591.87 |
|
|
|
9 |
E1 |
971 |
960 |
591.87 |
|
|
|
10 |
E1 |
505 |
499 |
18.61 |
|
|
|
10 |
E1 |
505 |
499 |
18.61 |
|
|
|
11 |
E1 |
368 |
364 |
2.09 |
|
|
|
11 |
E1 |
368 |
364 |
2.09 |
|
|
|
12 |
E1 |
164 |
162 |
0.49 |
|
|
|
12 |
E1 |
164 |
162 |
0.49 |
|
|
|
13 |
E2 |
642 |
635 |
0.00 |
|
|
|
13 |
E2 |
642 |
635 |
0.00 |
|
|
|
14 |
E2 |
442 |
437 |
0.00 |
|
|
|
14 |
E2 |
442 |
437 |
0.00 |
|
|
|
15 |
E2 |
305 |
301 |
0.00 |
|
|
|
15 |
E2 |
305 |
301 |
0.00 |
|
|
|
16 |
E3 |
899 |
890 |
0.00 |
|
|
|
16 |
E3 |
899 |
890 |
0.00 |
|
|
|
17 |
E3 |
512 |
507 |
0.00 |
|
|
|
17 |
E3 |
512 |
507 |
0.00 |
|
|
|
18 |
E3 |
373 |
369 |
0.00 |
|
|
|
18 |
E3 |
373 |
369 |
0.00 |
|
|
|
19 |
E3 |
227 |
225 |
0.00 |
|
|
|
19 |
E3 |
227 |
225 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7682.6 cm
-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 7598.1 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 LSDA/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.972 |
|
|
|
2 |
S |
0.972 |
|
|
|
3 |
F |
-0.199 |
|
|
|
4 |
F |
-0.199 |
|
|
|
5 |
F |
-0.199 |
|
|
|
6 |
F |
-0.199 |
|
|
|
7 |
F |
-0.175 |
|
|
|
8 |
F |
-0.199 |
|
|
|
9 |
F |
-0.199 |
|
|
|
10 |
F |
-0.199 |
|
|
|
11 |
F |
-0.199 |
|
|
|
12 |
F |
-0.175 |
|
|
|
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 |
-76.020 |
0.000 |
0.000 |
y |
0.000 |
-76.020 |
0.000 |
z |
0.000 |
0.000 |
-74.763 |
|
Traceless |
| x | y | z |
x |
-0.628 |
0.000 |
0.000 |
y |
0.000 |
-0.628 |
0.000 |
z |
0.000 |
0.000 |
1.257 |
|
Polar |
3z2-r2 | 2.513 |
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 |
6.537 |
0.000 |
0.000 |
y |
0.000 |
6.537 |
0.000 |
z |
0.000 |
0.000 |
8.574 |
<r2> (average value of r
2) Å
2
<r2> |
504.593 |
(<r2>)1/2 |
22.463 |