Vibrational Frequencies calculated at PBEPBEultrafine/aug-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' |
1105 |
1092 |
228.71 |
2.22 |
0.72 |
0.83 |
2 |
A' |
576 |
570 |
9.95 |
16.82 |
0.06 |
0.12 |
3 |
A' |
452 |
447 |
0.15 |
1.92 |
0.30 |
0.46 |
4 |
A' |
271 |
268 |
0.04 |
3.46 |
0.52 |
0.68 |
5 |
A" |
865 |
855 |
289.91 |
1.51 |
0.75 |
0.86 |
6 |
A" |
366 |
362 |
0.01 |
2.27 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1817.2 cm
-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 1796.9 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 PBEPBEultrafine/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.186 |
|
|
|
2 |
F |
-0.216 |
|
|
|
3 |
Cl |
0.015 |
|
|
|
4 |
Cl |
0.015 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.099 |
-0.353 |
0.000 |
0.366 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.023 |
0.337 |
0.000 |
y |
0.337 |
-35.865 |
0.000 |
z |
0.000 |
0.000 |
-34.079 |
|
Traceless |
| x | y | z |
x |
-1.051 |
0.337 |
0.000 |
y |
0.337 |
-0.814 |
0.000 |
z |
0.000 |
0.000 |
1.865 |
|
Polar |
3z2-r2 | 3.730 |
x2-y2 | -0.158 |
xy | 0.337 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.243 |
-0.320 |
0.000 |
y |
-0.320 |
6.275 |
0.000 |
z |
0.000 |
0.000 |
8.933 |
<r2> (average value of r
2) Å
2
<r2> |
129.455 |
(<r2>)1/2 |
11.378 |