Vibrational Frequencies calculated at B3PW91/3-21G
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 |
752 |
723 |
37.84 |
|
|
|
2 |
A1 |
562 |
541 |
63.53 |
|
|
|
3 |
A1 |
336 |
323 |
9.01 |
|
|
|
4 |
E |
910 |
875 |
36.01 |
|
|
|
4 |
E |
910 |
875 |
36.01 |
|
|
|
5 |
E |
360 |
346 |
18.69 |
|
|
|
5 |
E |
360 |
346 |
18.69 |
|
|
|
6 |
E |
234 |
225 |
1.11 |
|
|
|
6 |
E |
234 |
225 |
1.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2330.0 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 2239.6 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 B3PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.243 |
|
|
|
2 |
Cl |
1.446 |
|
|
|
3 |
O |
-0.401 |
|
|
|
4 |
O |
-0.401 |
|
|
|
5 |
O |
-0.401 |
|
|
|
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 |
0.408 |
0.408 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.372 |
0.000 |
0.000 |
y |
0.000 |
-35.372 |
0.000 |
z |
0.000 |
0.000 |
-33.830 |
|
Traceless |
| x | y | z |
x |
-0.771 |
0.000 |
0.000 |
y |
0.000 |
-0.771 |
0.000 |
z |
0.000 |
0.000 |
1.543 |
|
Polar |
3z2-r2 | 3.085 |
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> |
114.248 |
(<r2>)1/2 |
10.689 |