Vibrational Frequencies calculated at B3PW91/6-31G*
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 |
1021 |
976 |
70.77 |
|
|
|
2 |
A1 |
735 |
703 |
165.78 |
|
|
|
3 |
A1 |
502 |
481 |
2.72 |
|
|
|
4 |
E |
1264 |
1210 |
223.06 |
|
|
|
4 |
E |
1264 |
1209 |
223.06 |
|
|
|
5 |
E |
537 |
514 |
28.40 |
|
|
|
5 |
E |
537 |
514 |
28.40 |
|
|
|
6 |
E |
355 |
340 |
0.48 |
|
|
|
6 |
E |
355 |
340 |
0.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3285.5 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 3143.2 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 B3PW91/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.295 |
|
|
-0.127 |
2 |
Cl |
1.534 |
|
|
0.820 |
3 |
O |
-0.413 |
|
|
-0.230 |
4 |
O |
-0.413 |
|
|
-0.231 |
5 |
O |
-0.413 |
|
|
-0.231 |
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 |
0.008 |
0.008 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
-0.002 |
0.002 |
-0.003 |
0.005 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.478 |
0.000 |
0.000 |
y |
0.000 |
-34.478 |
0.000 |
z |
0.000 |
0.000 |
-32.569 |
|
Traceless |
| x | y | z |
x |
-0.955 |
0.000 |
0.000 |
y |
0.000 |
-0.955 |
0.000 |
z |
0.000 |
0.000 |
1.910 |
|
Polar |
3z2-r2 | 3.820 |
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> |
95.011 |
(<r2>)1/2 |
9.747 |