Vibrational Frequencies calculated at B3PW91/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1332 |
1281 |
198.19 |
|
|
|
2 |
A' |
1101 |
1059 |
215.84 |
|
|
|
3 |
A' |
918 |
882 |
199.76 |
|
|
|
4 |
A' |
863 |
830 |
200.74 |
|
|
|
5 |
A' |
706 |
679 |
64.21 |
|
|
|
6 |
A' |
620 |
596 |
11.98 |
|
|
|
7 |
A' |
619 |
595 |
0.19 |
|
|
|
8 |
A' |
516 |
496 |
2.11 |
|
|
|
9 |
A' |
487 |
469 |
83.73 |
|
|
|
10 |
A' |
411 |
395 |
15.90 |
|
|
|
11 |
A' |
314 |
302 |
0.82 |
|
|
|
12 |
A' |
280 |
269 |
3.58 |
|
|
|
13 |
A' |
273 |
262 |
3.50 |
|
|
|
14 |
A' |
235 |
226 |
1.34 |
|
|
|
15 |
A' |
160 |
154 |
0.71 |
|
|
|
16 |
A" |
1333 |
1281 |
191.62 |
|
|
|
17 |
A" |
919 |
883 |
200.83 |
|
|
|
18 |
A" |
514 |
494 |
2.04 |
|
|
|
19 |
A" |
413 |
397 |
15.97 |
|
|
|
20 |
A" |
341 |
328 |
0.03 |
|
|
|
21 |
A" |
309 |
297 |
1.39 |
|
|
|
22 |
A" |
265 |
255 |
3.73 |
|
|
|
23 |
A" |
169 |
163 |
0.57 |
|
|
|
24 |
A" |
18i |
18i |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6540.8 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 6287.0 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 B3PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.843 |
|
|
|
2 |
C |
0.520 |
|
|
|
3 |
F |
-0.231 |
|
|
|
4 |
F |
-0.229 |
|
|
|
5 |
F |
-0.229 |
|
|
|
6 |
F |
-0.336 |
|
|
|
7 |
F |
-0.341 |
|
|
|
8 |
F |
-0.345 |
|
|
|
9 |
F |
-0.341 |
|
|
|
10 |
F |
-0.311 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.603 |
1.696 |
0.000 |
1.800 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-60.197 |
-0.868 |
0.000 |
y |
-0.868 |
-57.769 |
0.000 |
z |
0.000 |
0.000 |
-60.446 |
|
Traceless |
| x | y | z |
x |
-1.089 |
-0.868 |
0.000 |
y |
-0.868 |
2.553 |
0.000 |
z |
0.000 |
0.000 |
-1.463 |
|
Polar |
3z2-r2 | -2.926 |
x2-y2 | -2.428 |
xy | -0.868 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.827 |
-0.118 |
0.000 |
y |
-0.118 |
5.477 |
0.000 |
z |
0.000 |
0.000 |
4.810 |
<r2> (average value of r
2) Å
2
<r2> |
344.519 |
(<r2>)1/2 |
18.561 |