Vibrational Frequencies calculated at B3LYPultrafine/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 |
1100 |
1053 |
479.52 |
1.63 |
0.63 |
0.77 |
2 |
A1 |
774 |
741 |
50.07 |
4.91 |
0.01 |
0.02 |
3 |
A1 |
457 |
438 |
1.09 |
6.11 |
0.34 |
0.51 |
4 |
E |
1264 |
1211 |
301.19 |
0.40 |
0.75 |
0.86 |
4 |
E |
1264 |
1211 |
301.19 |
0.40 |
0.75 |
0.86 |
5 |
E |
552 |
528 |
2.71 |
1.37 |
0.75 |
0.86 |
5 |
E |
552 |
528 |
2.71 |
1.37 |
0.75 |
0.86 |
6 |
E |
340 |
326 |
0.10 |
1.56 |
0.75 |
0.86 |
6 |
E |
340 |
326 |
0.10 |
1.56 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3320.2 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 3180.8 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 B3LYPultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.654 |
|
|
|
2 |
Cl |
-0.006 |
|
|
|
3 |
F |
-0.216 |
|
|
|
4 |
F |
-0.216 |
|
|
|
5 |
F |
-0.216 |
|
|
|
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 |
-0.022 |
0.022 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.622 |
0.000 |
0.000 |
y |
0.000 |
-32.622 |
0.000 |
z |
0.000 |
0.000 |
-31.420 |
|
Traceless |
| x | y | z |
x |
-0.601 |
0.000 |
0.000 |
y |
0.000 |
-0.601 |
0.000 |
z |
0.000 |
0.000 |
1.201 |
|
Polar |
3z2-r2 | 2.403 |
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 |
2.701 |
0.000 |
0.000 |
y |
0.000 |
2.701 |
0.000 |
z |
0.000 |
0.000 |
4.400 |
<r2> (average value of r
2) Å
2
<r2> |
115.505 |
(<r2>)1/2 |
10.747 |