Vibrational Frequencies calculated at BLYP/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 |
A1 |
645 |
640 |
22.15 |
|
|
|
2 |
A1 |
463 |
459 |
46.65 |
|
|
|
3 |
A1 |
269 |
267 |
4.28 |
|
|
|
4 |
E |
739 |
734 |
37.64 |
|
|
|
4 |
E |
739 |
734 |
37.64 |
|
|
|
5 |
E |
288 |
286 |
9.78 |
|
|
|
5 |
E |
288 |
286 |
9.78 |
|
|
|
6 |
E |
174 |
173 |
0.78 |
|
|
|
6 |
E |
174 |
173 |
0.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1890.7 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 1876.3 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 BLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.241 |
|
|
|
2 |
Cl |
1.189 |
|
|
|
3 |
O |
-0.316 |
|
|
|
4 |
O |
-0.316 |
|
|
|
5 |
O |
-0.316 |
|
|
|
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 |
0.946 |
0.946 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.645 |
0.000 |
0.000 |
y |
0.000 |
-35.645 |
0.000 |
z |
0.000 |
0.000 |
-35.334 |
|
Traceless |
| x | y | z |
x |
-0.156 |
0.000 |
0.000 |
y |
0.000 |
-0.156 |
0.000 |
z |
0.000 |
0.000 |
0.311 |
|
Polar |
3z2-r2 | 0.623 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
126.283 |
(<r2>)1/2 |
11.238 |