Vibrational Frequencies calculated at mPW1PW91/6-31+G**
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' |
1958 |
1864 |
446.80 |
|
|
|
2 |
A' |
1130 |
1075 |
464.40 |
|
|
|
3 |
A' |
777 |
740 |
89.42 |
|
|
|
4 |
A' |
506 |
482 |
0.39 |
|
|
|
5 |
A' |
415 |
395 |
0.68 |
|
|
|
6 |
A" |
676 |
644 |
17.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2730.7 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 2599.1 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 mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.306 |
|
|
|
2 |
O |
-0.279 |
|
|
|
3 |
Cl |
0.156 |
|
|
|
4 |
F |
-0.183 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.465 |
-1.263 |
0.000 |
1.346 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.907 |
1.417 |
0.000 |
y |
1.417 |
-29.207 |
0.000 |
z |
0.000 |
0.000 |
-26.860 |
|
Traceless |
| x | y | z |
x |
-1.874 |
1.417 |
0.000 |
y |
1.417 |
-0.823 |
0.000 |
z |
0.000 |
0.000 |
2.697 |
|
Polar |
3z2-r2 | 5.394 |
x2-y2 | -0.700 |
xy | 1.417 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.731 |
-0.076 |
0.000 |
y |
-0.076 |
5.463 |
0.000 |
z |
0.000 |
0.000 |
2.515 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |