Vibrational Frequencies calculated at PBEPBE/cc-pV(T+d)Z
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' |
797 |
791 |
96.59 |
|
|
|
2 |
A' |
541 |
537 |
5.89 |
|
|
|
3 |
A' |
330 |
328 |
8.64 |
|
|
|
4 |
A' |
53 |
52 |
5.56 |
|
|
|
5 |
A" |
699 |
694 |
436.10 |
|
|
|
6 |
A" |
435 |
432 |
0.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1427.1 cm
-1
Scaled (by 0.9926) Zero Point Vibrational Energy (zpe) 1416.5 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 PBEPBE/cc-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.669 |
|
|
|
2 |
F |
-0.154 |
|
|
|
3 |
F |
-0.258 |
|
|
|
4 |
F |
-0.258 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.443 |
-0.350 |
0.000 |
0.565 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.286 |
-0.156 |
0.000 |
y |
-0.156 |
-25.889 |
0.000 |
z |
0.000 |
0.000 |
-31.713 |
|
Traceless |
| x | y | z |
x |
2.515 |
-0.156 |
0.000 |
y |
-0.156 |
3.111 |
0.000 |
z |
0.000 |
0.000 |
-5.625 |
|
Polar |
3z2-r2 | -11.251 |
x2-y2 | -0.397 |
xy | -0.156 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.099 |
0.313 |
0.000 |
y |
0.313 |
2.449 |
0.000 |
z |
0.000 |
0.000 |
5.103 |
<r2> (average value of r
2) Å
2
<r2> |
86.582 |
(<r2>)1/2 |
9.305 |