Vibrational Frequencies calculated at B3LYPultrafine/Def2TZVPP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1152 |
1152 |
241.36 |
1.28 |
0.57 |
0.72 |
2 |
A' |
585 |
585 |
10.61 |
15.31 |
0.08 |
0.14 |
3 |
A' |
458 |
458 |
0.57 |
1.20 |
0.65 |
0.79 |
4 |
A' |
280 |
280 |
0.01 |
3.90 |
0.59 |
0.75 |
5 |
A" |
892 |
892 |
294.88 |
2.01 |
0.75 |
0.86 |
6 |
A" |
379 |
379 |
0.12 |
2.56 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1872.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1872.9 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.183 |
|
|
|
2 |
F |
-0.137 |
|
|
|
3 |
Cl |
-0.023 |
|
|
|
4 |
Cl |
-0.023 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.121 |
-0.437 |
0.000 |
0.453 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.714 |
0.447 |
0.000 |
y |
0.447 |
-35.743 |
0.000 |
z |
0.000 |
0.000 |
-33.823 |
|
Traceless |
| x | y | z |
x |
-0.931 |
0.447 |
0.000 |
y |
0.447 |
-0.974 |
0.000 |
z |
0.000 |
0.000 |
1.905 |
|
Polar |
3z2-r2 | 3.810 |
x2-y2 | 0.028 |
xy | 0.447 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.881 |
-0.309 |
0.000 |
y |
-0.309 |
4.965 |
0.000 |
z |
0.000 |
0.000 |
7.543 |
<r2> (average value of r
2) Å
2
<r2> |
128.542 |
(<r2>)1/2 |
11.338 |