Vibrational Frequencies calculated at BLYP/cc-pVTZ
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' |
1080 |
1077 |
235.18 |
1.29 |
0.53 |
0.69 |
2 |
A' |
553 |
551 |
14.75 |
17.65 |
0.08 |
0.15 |
3 |
A' |
446 |
445 |
0.22 |
3.44 |
0.36 |
0.53 |
4 |
A' |
264 |
263 |
0.08 |
5.54 |
0.57 |
0.72 |
5 |
A" |
808 |
805 |
306.97 |
2.87 |
0.75 |
0.86 |
6 |
A" |
357 |
356 |
0.30 |
3.35 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1753.3 cm
-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 1748.0 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 BLYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.154 |
|
|
|
2 |
F |
-0.109 |
|
|
|
3 |
Cl |
-0.022 |
|
|
|
4 |
Cl |
-0.022 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.028 |
-0.296 |
0.000 |
0.297 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.803 |
0.300 |
0.000 |
y |
0.300 |
-35.650 |
0.000 |
z |
0.000 |
0.000 |
-34.196 |
|
Traceless |
| x | y | z |
x |
-0.880 |
0.300 |
0.000 |
y |
0.300 |
-0.650 |
0.000 |
z |
0.000 |
0.000 |
1.530 |
|
Polar |
3z2-r2 | 3.060 |
x2-y2 | -0.153 |
xy | 0.300 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.663 |
-0.381 |
0.000 |
y |
-0.381 |
5.017 |
0.000 |
z |
0.000 |
0.000 |
8.006 |
<r2> (average value of r
2) Å
2
<r2> |
131.764 |
(<r2>)1/2 |
11.479 |