Vibrational Frequencies calculated at B3LYPultrafine/TZVP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
831 |
801 |
119.06 |
13.73 |
0.00 |
0.00 |
2 |
A1 |
522 |
503 |
2.82 |
13.25 |
0.49 |
0.66 |
3 |
A1 |
474 |
457 |
23.33 |
2.65 |
0.26 |
0.41 |
4 |
A1 |
203 |
196 |
1.29 |
0.64 |
0.71 |
0.83 |
5 |
A2 |
420 |
404 |
0.00 |
1.60 |
0.75 |
0.86 |
6 |
B1 |
800 |
771 |
184.58 |
5.85 |
0.75 |
0.86 |
7 |
B1 |
313 |
302 |
13.04 |
0.12 |
0.75 |
0.86 |
8 |
B2 |
703 |
677 |
643.50 |
1.47 |
0.75 |
0.86 |
9 |
B2 |
480 |
463 |
0.47 |
0.80 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2373.1 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 2286.2 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 B3LYPultrafine/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.059 |
|
|
|
2 |
F |
-0.341 |
|
|
|
3 |
F |
-0.341 |
|
|
|
4 |
F |
-0.189 |
|
|
|
5 |
F |
-0.189 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.076 |
1.076 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.039 |
0.000 |
0.000 |
y |
0.000 |
-39.246 |
0.000 |
z |
0.000 |
0.000 |
-31.129 |
|
Traceless |
| x | y | z |
x |
3.148 |
0.000 |
0.000 |
y |
0.000 |
-7.662 |
0.000 |
z |
0.000 |
0.000 |
4.514 |
|
Polar |
3z2-r2 | 9.027 |
x2-y2 | 7.207 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.423 |
0.000 |
0.000 |
y |
0.000 |
4.729 |
0.000 |
z |
0.000 |
0.000 |
2.730 |
<r2> (average value of r
2) Å
2
<r2> |
111.589 |
(<r2>)1/2 |
10.564 |