Vibrational Frequencies calculated at SVWN/aug-cc-pVTZ
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 |
1064 |
1055 |
482.22 |
2.52 |
0.21 |
0.34 |
2 |
A1 |
754 |
748 |
55.68 |
10.85 |
0.01 |
0.01 |
3 |
A1 |
346 |
344 |
0.55 |
6.58 |
0.17 |
0.30 |
4 |
E |
1195 |
1186 |
258.82 |
1.22 |
0.75 |
0.86 |
4 |
E |
1195 |
1186 |
258.81 |
1.23 |
0.75 |
0.86 |
5 |
E |
537 |
533 |
0.95 |
0.63 |
0.75 |
0.86 |
5 |
E |
537 |
533 |
0.95 |
0.63 |
0.75 |
0.86 |
6 |
E |
294 |
291 |
0.00 |
0.66 |
0.75 |
0.86 |
6 |
E |
294 |
291 |
0.00 |
0.66 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3107.8 cm
-1
Scaled (by 0.9921) Zero Point Vibrational Energy (zpe) 3083.3 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 SVWN/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.599 |
|
|
|
2 |
Br |
0.037 |
|
|
|
3 |
F |
-0.212 |
|
|
|
4 |
F |
-0.212 |
|
|
|
5 |
F |
-0.212 |
|
|
|
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 |
0.367 |
0.367 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.369 |
0.000 |
0.000 |
y |
0.000 |
-39.369 |
0.000 |
z |
0.000 |
0.000 |
-37.257 |
|
Traceless |
| x | y | z |
x |
-1.056 |
0.000 |
0.000 |
y |
0.000 |
-1.056 |
0.000 |
z |
0.000 |
0.000 |
2.113 |
|
Polar |
3z2-r2 | 4.226 |
x2-y2 | 0.000 |
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 |
5.329 |
0.000 |
0.000 |
y |
0.000 |
5.329 |
0.000 |
z |
0.000 |
0.000 |
7.117 |
<r2> (average value of r
2) Å
2
<r2> |
156.025 |
(<r2>)1/2 |
12.491 |