Vibrational Frequencies calculated at B3LYP/TZVP
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 |
1074 |
1037 |
513.05 |
2.00 |
0.66 |
0.80 |
2 |
A1 |
774 |
747 |
41.64 |
5.45 |
0.01 |
0.02 |
3 |
A1 |
457 |
442 |
1.12 |
6.95 |
0.37 |
0.54 |
4 |
E |
1196 |
1155 |
342.65 |
0.48 |
0.75 |
0.86 |
4 |
E |
1196 |
1155 |
342.65 |
0.48 |
0.75 |
0.86 |
5 |
E |
558 |
539 |
1.73 |
1.47 |
0.75 |
0.86 |
5 |
E |
558 |
539 |
1.73 |
1.47 |
0.75 |
0.86 |
6 |
E |
343 |
331 |
0.03 |
1.69 |
0.75 |
0.86 |
6 |
E |
343 |
331 |
0.03 |
1.69 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3249.8 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 3137.3 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 B3LYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.401 |
|
|
|
2 |
Cl |
-0.025 |
|
|
|
3 |
F |
-0.125 |
|
|
|
4 |
F |
-0.125 |
|
|
|
5 |
F |
-0.125 |
|
|
|
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 |
0.404 |
0.404 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.859 |
0.000 |
0.000 |
y |
0.000 |
-33.859 |
0.000 |
z |
0.000 |
0.000 |
-32.118 |
|
Traceless |
| x | y | z |
x |
-0.870 |
0.000 |
0.000 |
y |
0.000 |
-0.870 |
0.000 |
z |
0.000 |
0.000 |
1.740 |
|
Polar |
3z2-r2 | 3.481 |
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 |
3.086 |
0.000 |
0.000 |
y |
0.000 |
3.086 |
0.000 |
z |
0.000 |
0.000 |
4.720 |
<r2> (average value of r
2) Å
2
<r2> |
116.352 |
(<r2>)1/2 |
10.787 |