Vibrational Frequencies calculated at mPW1PW91/6-31G(2df,p)
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 |
1809 |
1727 |
0.00 |
|
|
|
2 |
Ag |
1240 |
1184 |
0.00 |
|
|
|
3 |
Ag |
659 |
629 |
0.00 |
|
|
|
4 |
Ag |
435 |
416 |
0.00 |
|
|
|
5 |
Ag |
293 |
280 |
0.00 |
|
|
|
6 |
Au |
382 |
365 |
0.93 |
|
|
|
7 |
Au |
138 |
132 |
0.05 |
|
|
|
8 |
Bg |
574 |
548 |
0.00 |
|
|
|
9 |
Bu |
1296 |
1237 |
276.42 |
|
|
|
10 |
Bu |
899 |
858 |
184.35 |
|
|
|
11 |
Bu |
432 |
413 |
1.97 |
|
|
|
12 |
Bu |
176 |
168 |
2.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4166.1 cm
-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 3977.4 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 mPW1PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.130 |
|
|
|
2 |
C |
0.130 |
|
|
|
3 |
F |
-0.060 |
|
|
|
4 |
F |
-0.060 |
|
|
|
5 |
Cl |
-0.070 |
|
|
|
6 |
Cl |
-0.070 |
|
|
|
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 |
-44.802 |
1.646 |
0.000 |
y |
1.646 |
-44.700 |
0.000 |
z |
0.000 |
0.000 |
-44.503 |
|
Traceless |
| x | y | z |
x |
-0.201 |
1.646 |
0.000 |
y |
1.646 |
-0.047 |
0.000 |
z |
0.000 |
0.000 |
0.248 |
|
Polar |
3z2-r2 | 0.496 |
x2-y2 | -0.102 |
xy | 1.646 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.326 |
2.151 |
0.000 |
y |
2.151 |
9.490 |
0.000 |
z |
0.000 |
0.000 |
4.104 |
<r2> (average value of r
2) Å
2
<r2> |
244.194 |
(<r2>)1/2 |
15.627 |