Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
1125 |
1068 |
485.41 |
1.68 |
0.65 |
0.79 |
2 |
A1 |
783 |
743 |
42.37 |
5.08 |
0.01 |
0.02 |
3 |
A1 |
471 |
447 |
0.22 |
5.73 |
0.35 |
0.52 |
4 |
E |
1278 |
1212 |
300.92 |
0.43 |
0.75 |
0.86 |
4 |
E |
1278 |
1212 |
300.93 |
0.43 |
0.75 |
0.86 |
5 |
E |
556 |
528 |
3.13 |
1.39 |
0.75 |
0.86 |
5 |
E |
556 |
528 |
3.13 |
1.39 |
0.75 |
0.86 |
6 |
E |
347 |
329 |
0.09 |
1.55 |
0.75 |
0.86 |
6 |
E |
347 |
329 |
0.09 |
1.55 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3369.7 cm
-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 3196.8 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 B2PLYP=FULLultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.694 |
|
|
|
2 |
Cl |
0.004 |
|
|
|
3 |
F |
-0.233 |
|
|
|
4 |
F |
-0.233 |
|
|
|
5 |
F |
-0.233 |
|
|
|
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 |
0.109 |
0.109 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.829 |
0.000 |
0.000 |
y |
0.000 |
-32.829 |
0.000 |
z |
0.000 |
0.000 |
-31.487 |
|
Traceless |
| x | y | z |
x |
-0.671 |
0.000 |
0.000 |
y |
0.000 |
-0.671 |
0.000 |
z |
0.000 |
0.000 |
1.342 |
|
Polar |
3z2-r2 | 2.685 |
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 |
2.681 |
0.000 |
0.000 |
y |
0.000 |
2.681 |
0.000 |
z |
0.000 |
0.000 |
4.315 |
<r2> (average value of r
2) Å
2
<r2> |
114.964 |
(<r2>)1/2 |
10.722 |