Vibrational Frequencies calculated at B3LYP/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 |
A' |
3141 |
3018 |
27.78 |
|
|
|
2 |
A' |
1334 |
1282 |
86.66 |
|
|
|
3 |
A' |
1137 |
1092 |
220.38 |
|
|
|
4 |
A' |
783 |
753 |
166.72 |
|
|
|
5 |
A' |
589 |
566 |
9.52 |
|
|
|
6 |
A' |
397 |
382 |
0.59 |
|
|
|
7 |
A" |
1399 |
1344 |
37.37 |
|
|
|
8 |
A" |
1176 |
1129 |
208.58 |
|
|
|
9 |
A" |
357 |
343 |
1.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5156.6 cm
-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 4954.4 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/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.377 |
|
|
|
2 |
H |
0.142 |
|
|
|
3 |
Cl |
-0.047 |
|
|
|
4 |
F |
-0.236 |
|
|
|
5 |
F |
-0.236 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.339 |
0.631 |
0.000 |
1.480 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.177 |
-1.050 |
0.000 |
y |
-1.050 |
-28.605 |
0.000 |
z |
0.000 |
0.000 |
-29.365 |
|
Traceless |
| x | y | z |
x |
2.808 |
-1.050 |
0.000 |
y |
-1.050 |
-0.834 |
0.000 |
z |
0.000 |
0.000 |
-1.974 |
|
Polar |
3z2-r2 | -3.947 |
x2-y2 | 2.428 |
xy | -1.050 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.775 |
0.931 |
0.000 |
y |
0.931 |
3.298 |
0.000 |
z |
0.000 |
0.000 |
2.675 |
<r2> (average value of r
2) Å
2
<r2> |
91.635 |
(<r2>)1/2 |
9.573 |