Vibrational Frequencies calculated at HF/SDD
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' |
1343 |
1209 |
231.03 |
|
|
|
2 |
A' |
1065 |
959 |
344.99 |
|
|
|
3 |
A' |
852 |
767 |
360.80 |
|
|
|
4 |
A' |
845 |
761 |
226.25 |
|
|
|
5 |
A' |
730 |
657 |
190.23 |
|
|
|
6 |
A' |
611 |
550 |
3.58 |
|
|
|
7 |
A' |
600 |
540 |
0.22 |
|
|
|
8 |
A' |
546 |
492 |
1.97 |
|
|
|
9 |
A' |
518 |
467 |
141.39 |
|
|
|
10 |
A' |
458 |
412 |
29.58 |
|
|
|
11 |
A' |
348 |
314 |
2.28 |
|
|
|
12 |
A' |
307 |
276 |
2.26 |
|
|
|
13 |
A' |
281 |
253 |
8.99 |
|
|
|
14 |
A' |
265 |
238 |
1.69 |
|
|
|
15 |
A' |
178 |
160 |
2.07 |
|
|
|
16 |
A" |
1338 |
1204 |
227.57 |
|
|
|
17 |
A" |
854 |
769 |
359.29 |
|
|
|
18 |
A" |
543 |
489 |
1.63 |
|
|
|
19 |
A" |
460 |
414 |
29.72 |
|
|
|
20 |
A" |
387 |
349 |
0.06 |
|
|
|
21 |
A" |
347 |
313 |
2.91 |
|
|
|
22 |
A" |
290 |
261 |
3.03 |
|
|
|
23 |
A" |
189 |
170 |
1.63 |
|
|
|
24 |
A" |
8 |
7 |
0.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6680.1 cm
-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 6014.7 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 HF/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.974 |
|
|
|
2 |
C |
0.757 |
|
|
|
3 |
F |
-0.200 |
|
|
|
4 |
F |
-0.202 |
|
|
|
5 |
F |
-0.202 |
|
|
|
6 |
F |
-0.430 |
|
|
|
7 |
F |
-0.432 |
|
|
|
8 |
F |
-0.437 |
|
|
|
9 |
F |
-0.432 |
|
|
|
10 |
F |
-0.397 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.787 |
2.201 |
0.000 |
2.337 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-66.769 |
-1.266 |
0.000 |
y |
-1.266 |
-63.230 |
0.000 |
z |
0.000 |
0.000 |
-67.110 |
|
Traceless |
| x | y | z |
x |
-1.599 |
-1.266 |
0.000 |
y |
-1.266 |
3.710 |
0.000 |
z |
0.000 |
0.000 |
-2.111 |
|
Polar |
3z2-r2 | -4.222 |
x2-y2 | -3.539 |
xy | -1.266 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.806 |
-0.100 |
0.000 |
y |
-0.100 |
6.455 |
0.000 |
z |
0.000 |
0.000 |
5.793 |
<r2> (average value of r
2) Å
2
<r2> |
356.041 |
(<r2>)1/2 |
18.869 |