Vibrational Frequencies calculated at PBEPBE/6-311G**
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 |
1211 |
1200 |
0.00 |
|
|
|
2 |
Ag |
983 |
974 |
0.00 |
|
|
|
3 |
Ag |
678 |
672 |
0.00 |
|
|
|
4 |
Ag |
413 |
410 |
0.00 |
|
|
|
5 |
Ag |
343 |
340 |
0.00 |
|
|
|
6 |
Ag |
241 |
239 |
0.00 |
|
|
|
7 |
Au |
1154 |
1143 |
417.09 |
|
|
|
8 |
Au |
361 |
358 |
0.44 |
|
|
|
9 |
Au |
211 |
209 |
1.85 |
|
|
|
10 |
Au |
56 |
56 |
0.08 |
|
|
|
11 |
Bg |
1138 |
1128 |
0.00 |
|
|
|
12 |
Bg |
519 |
515 |
0.00 |
|
|
|
13 |
Bg |
310 |
307 |
0.00 |
|
|
|
14 |
Bu |
1095 |
1085 |
375.71 |
|
|
|
15 |
Bu |
787 |
780 |
448.92 |
|
|
|
16 |
Bu |
586 |
581 |
11.06 |
|
|
|
17 |
Bu |
414 |
410 |
0.52 |
|
|
|
18 |
Bu |
160 |
159 |
1.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5330.2 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 5281.7 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.262 |
|
|
|
2 |
C |
0.262 |
|
|
|
3 |
Cl |
0.004 |
|
|
|
4 |
Cl |
0.004 |
|
|
|
5 |
F |
-0.133 |
|
|
|
6 |
F |
-0.133 |
|
|
|
7 |
F |
-0.133 |
|
|
|
8 |
F |
-0.133 |
|
|
|
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 |
-54.602 |
-0.227 |
0.000 |
y |
-0.227 |
-57.542 |
0.000 |
z |
0.000 |
0.000 |
-57.565 |
|
Traceless |
| x | y | z |
x |
2.951 |
-0.227 |
0.000 |
y |
-0.227 |
-1.458 |
0.000 |
z |
0.000 |
0.000 |
-1.493 |
|
Polar |
3z2-r2 | -2.987 |
x2-y2 | 2.939 |
xy | -0.227 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.085 |
-0.881 |
0.000 |
y |
-0.881 |
5.286 |
0.000 |
z |
0.000 |
0.000 |
4.860 |
<r2> (average value of r
2) Å
2
<r2> |
318.662 |
(<r2>)1/2 |
17.851 |