Vibrational Frequencies calculated at M06-2X/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1219 |
1161 |
140.66 |
|
|
|
2 |
A' |
765 |
729 |
140.54 |
|
|
|
3 |
A' |
534 |
509 |
6.80 |
|
|
|
4 |
A' |
494 |
470 |
35.48 |
|
|
|
5 |
A' |
329 |
313 |
10.85 |
|
|
|
6 |
A' |
221 |
210 |
3.74 |
|
|
|
7 |
A" |
732 |
697 |
665.39 |
|
|
|
8 |
A" |
510 |
486 |
5.19 |
|
|
|
9 |
A" |
431 |
411 |
0.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2618.0 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 2492.9 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 M06-2X/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
1.618 |
|
|
|
2 |
O |
-0.434 |
|
|
|
3 |
F |
-0.311 |
|
|
|
4 |
F |
-0.437 |
|
|
|
5 |
F |
-0.437 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.034 |
0.645 |
0.000 |
1.219 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.152 |
0.518 |
0.000 |
y |
0.518 |
-33.211 |
0.000 |
z |
0.000 |
0.000 |
-39.483 |
|
Traceless |
| x | y | z |
x |
5.195 |
0.518 |
0.000 |
y |
0.518 |
2.107 |
0.000 |
z |
0.000 |
0.000 |
-7.301 |
|
Polar |
3z2-r2 | -14.603 |
x2-y2 | 2.059 |
xy | 0.518 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.413 |
-0.663 |
0.000 |
y |
-0.663 |
4.248 |
0.000 |
z |
0.000 |
0.000 |
5.803 |
<r2> (average value of r
2) Å
2
<r2> |
110.483 |
(<r2>)1/2 |
10.511 |