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 |
903 |
895 |
61.38 |
|
|
|
2 |
A1 |
645 |
640 |
123.04 |
|
|
|
3 |
A1 |
437 |
433 |
0.56 |
|
|
|
4 |
E |
1121 |
1112 |
164.05 |
|
|
|
4 |
E |
1121 |
1112 |
164.03 |
|
|
|
5 |
E |
475 |
471 |
19.12 |
|
|
|
5 |
E |
475 |
471 |
19.12 |
|
|
|
6 |
E |
308 |
306 |
0.44 |
|
|
|
6 |
E |
308 |
306 |
0.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2897.0 cm
-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 2873.6 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 BLYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.272 |
|
|
|
2 |
Cl |
1.383 |
|
|
|
3 |
O |
-0.371 |
|
|
|
4 |
O |
-0.371 |
|
|
|
5 |
O |
-0.371 |
|
|
|
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 |
0.261 |
0.261 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.318 |
0.000 |
0.000 |
y |
0.000 |
-34.318 |
0.000 |
z |
0.000 |
0.000 |
-32.890 |
|
Traceless |
| x | y | z |
x |
-0.714 |
0.000 |
0.000 |
y |
0.000 |
-0.714 |
0.000 |
z |
0.000 |
0.000 |
1.428 |
|
Polar |
3z2-r2 | 2.856 |
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 |
4.314 |
0.000 |
0.000 |
y |
0.000 |
4.314 |
0.000 |
z |
0.000 |
0.000 |
3.871 |
<r2> (average value of r
2) Å
2
<r2> |
99.967 |
(<r2>)1/2 |
9.998 |