Vibrational Frequencies calculated at HF/CEP-121G*
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' |
1432 |
1293 |
340.03 |
|
|
|
2 |
A' |
1321 |
1193 |
133.10 |
|
|
|
3 |
A' |
1012 |
914 |
404.91 |
|
|
|
4 |
A' |
974 |
880 |
419.02 |
|
|
|
5 |
A' |
826 |
746 |
91.32 |
|
|
|
6 |
A' |
755 |
682 |
17.13 |
|
|
|
7 |
A' |
692 |
625 |
0.12 |
|
|
|
8 |
A' |
657 |
593 |
87.05 |
|
|
|
9 |
A' |
634 |
573 |
5.12 |
|
|
|
10 |
A' |
597 |
539 |
17.10 |
|
|
|
11 |
A' |
455 |
411 |
2.69 |
|
|
|
12 |
A' |
393 |
355 |
0.13 |
|
|
|
13 |
A' |
354 |
319 |
0.80 |
|
|
|
14 |
A' |
339 |
306 |
0.50 |
|
|
|
15 |
A' |
228 |
206 |
1.36 |
|
|
|
16 |
A" |
1426 |
1288 |
334.12 |
|
|
|
17 |
A" |
1013 |
915 |
403.89 |
|
|
|
18 |
A" |
633 |
572 |
6.28 |
|
|
|
19 |
A" |
596 |
538 |
15.86 |
|
|
|
20 |
A" |
527 |
476 |
0.03 |
|
|
|
21 |
A" |
456 |
412 |
3.02 |
|
|
|
22 |
A" |
355 |
321 |
0.45 |
|
|
|
23 |
A" |
240 |
217 |
1.20 |
|
|
|
24 |
A" |
7 |
6 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7958.5 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 7189.7 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/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.477 |
|
|
|
2 |
C |
0.696 |
|
|
|
3 |
F |
-0.217 |
|
|
|
4 |
F |
-0.222 |
|
|
|
5 |
F |
-0.222 |
|
|
|
6 |
F |
-0.306 |
|
|
|
7 |
F |
-0.311 |
|
|
|
8 |
F |
-0.320 |
|
|
|
9 |
F |
-0.311 |
|
|
|
10 |
F |
-0.265 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.282 |
0.606 |
0.000 |
0.668 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-59.271 |
-0.346 |
0.000 |
y |
-0.346 |
-58.555 |
0.000 |
z |
0.000 |
0.000 |
-59.376 |
|
Traceless |
| x | y | z |
x |
-0.306 |
-0.346 |
0.000 |
y |
-0.346 |
0.769 |
0.000 |
z |
0.000 |
0.000 |
-0.463 |
|
Polar |
3z2-r2 | -0.926 |
x2-y2 | -0.717 |
xy | -0.346 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.886 |
-0.094 |
0.000 |
y |
-0.094 |
5.296 |
0.000 |
z |
0.000 |
0.000 |
4.860 |
<r2> (average value of r
2) Å
2
<r2> |
253.387 |
(<r2>)1/2 |
15.918 |