Vibrational Frequencies calculated at PBEPBEultrafine/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' |
1122 |
1114 |
234.04 |
1.19 |
0.51 |
0.67 |
2 |
A' |
578 |
574 |
11.73 |
16.30 |
0.07 |
0.14 |
3 |
A' |
453 |
450 |
0.21 |
2.15 |
0.51 |
0.68 |
4 |
A' |
271 |
269 |
0.02 |
4.76 |
0.59 |
0.75 |
5 |
A" |
862 |
856 |
301.26 |
2.26 |
0.75 |
0.86 |
6 |
A" |
367 |
364 |
0.00 |
2.94 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1825.9 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 1813.3 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 PBEPBEultrafine/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.130 |
|
|
|
2 |
F |
-0.090 |
|
|
|
3 |
Cl |
-0.020 |
|
|
|
4 |
Cl |
-0.020 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.005 |
-0.292 |
0.000 |
0.293 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.579 |
0.227 |
0.000 |
y |
0.227 |
-35.369 |
0.000 |
z |
0.000 |
0.000 |
-33.907 |
|
Traceless |
| x | y | z |
x |
-0.940 |
0.227 |
0.000 |
y |
0.227 |
-0.627 |
0.000 |
z |
0.000 |
0.000 |
1.567 |
|
Polar |
3z2-r2 | 3.134 |
x2-y2 | -0.209 |
xy | 0.227 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.657 |
-0.362 |
0.000 |
y |
-0.362 |
4.959 |
0.000 |
z |
0.000 |
0.000 |
7.786 |
<r2> (average value of r
2) Å
2
<r2> |
129.323 |
(<r2>)1/2 |
11.372 |