Vibrational Frequencies calculated at BLYP/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' |
1069 |
1063 |
83.67 |
|
|
|
2 |
A' |
566 |
563 |
104.37 |
|
|
|
3 |
A' |
411 |
409 |
11.45 |
|
|
|
4 |
A' |
357 |
355 |
21.76 |
|
|
|
5 |
A' |
222 |
220 |
7.35 |
|
|
|
6 |
A' |
156 |
155 |
4.44 |
|
|
|
7 |
A" |
624 |
621 |
418.49 |
|
|
|
8 |
A" |
389 |
387 |
2.52 |
|
|
|
9 |
A" |
286 |
284 |
0.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2039.9 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 2029.1 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 BLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
1.323 |
|
|
|
2 |
O |
-0.295 |
|
|
|
3 |
F |
-0.277 |
|
|
|
4 |
F |
-0.375 |
|
|
|
5 |
F |
-0.375 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.127 |
-0.043 |
0.000 |
1.128 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.485 |
0.611 |
0.000 |
y |
0.611 |
-33.023 |
0.000 |
z |
0.000 |
0.000 |
-40.733 |
|
Traceless |
| x | y | z |
x |
4.393 |
0.611 |
0.000 |
y |
0.611 |
3.586 |
0.000 |
z |
0.000 |
0.000 |
-7.979 |
|
Polar |
3z2-r2 | -15.958 |
x2-y2 | 0.538 |
xy | 0.611 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.445 |
-0.830 |
0.000 |
y |
-0.830 |
4.772 |
0.000 |
z |
0.000 |
0.000 |
7.513 |
<r2> (average value of r
2) Å
2
<r2> |
123.964 |
(<r2>)1/2 |
11.134 |