Vibrational Frequencies calculated at LSDA/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' |
842 |
833 |
101.57 |
|
|
|
2 |
A' |
570 |
564 |
4.33 |
|
|
|
3 |
A' |
351 |
347 |
9.35 |
|
|
|
4 |
A' |
38 |
38 |
4.93 |
|
|
|
5 |
A" |
744 |
736 |
457.92 |
|
|
|
6 |
A" |
460 |
455 |
0.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1502.0 cm
-1
Scaled (by 0.9899) Zero Point Vibrational Energy (zpe) 1486.8 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-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.625 |
|
|
|
2 |
F |
-0.140 |
|
|
|
3 |
F |
-0.242 |
|
|
|
4 |
F |
-0.242 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.171 |
-0.496 |
0.000 |
0.525 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.981 |
-0.189 |
0.000 |
y |
-0.189 |
-26.326 |
0.000 |
z |
0.000 |
0.000 |
-31.475 |
|
Traceless |
| x | y | z |
x |
2.920 |
-0.189 |
0.000 |
y |
-0.189 |
2.402 |
0.000 |
z |
0.000 |
0.000 |
-5.322 |
|
Polar |
3z2-r2 | -10.643 |
x2-y2 | 0.346 |
xy | -0.189 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.445 |
0.298 |
0.000 |
y |
0.298 |
3.015 |
0.000 |
z |
0.000 |
0.000 |
4.861 |
<r2> (average value of r
2) Å
2
<r2> |
83.985 |
(<r2>)1/2 |
9.164 |