Vibrational Frequencies calculated at PBEPBE/6-31G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Ag |
2446 |
2412 |
0.00 |
|
|
|
| 2 |
Ag |
744 |
734 |
0.00 |
|
|
|
| 3 |
Ag |
180 |
177 |
0.00 |
|
|
|
| 4 |
Au |
243 |
239 |
0.12 |
|
|
|
| 5 |
Bu |
1284 |
1266 |
182.44 |
|
|
|
| 6 |
Bu |
248 |
244 |
1.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2571.8 cm
-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 2536.3 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 PBEPBE/6-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.219 |
|
|
|
| 2 |
C |
0.219 |
|
|
|
| 3 |
F |
-0.219 |
|
|
|
| 4 |
F |
-0.219 |
|
|
|
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 |
0.000 |
0.000 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-19.967 |
-0.021 |
0.000 |
| y |
-0.021 |
-21.795 |
0.000 |
| z |
0.000 |
0.000 |
-19.952 |
|
| Traceless |
| | x | y | z |
| x |
0.906 |
-0.021 |
0.000 |
| y |
-0.021 |
-1.836 |
0.000 |
| z |
0.000 |
0.000 |
0.929 |
|
| Polar |
| 3z2-r2 | 1.858 |
| x2-y2 | 1.828 |
| xy | -0.021 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.203 |
-0.233 |
0.000 |
| y |
-0.233 |
4.899 |
0.000 |
| z |
0.000 |
0.000 |
1.165 |
<r2> (average value of r
2) Å
2
| <r2> |
84.441 |
| (<r2>)1/2 |
9.189 |