Vibrational Frequencies calculated at mPW1PW91/6-31G(2df,p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1264 |
1207 |
452.12 |
0.45 |
0.31 |
0.47 |
2 |
A1 |
701 |
669 |
43.74 |
4.80 |
0.06 |
0.11 |
3 |
A1 |
429 |
409 |
5.72 |
1.23 |
0.42 |
0.59 |
4 |
B1 |
609 |
581 |
46.31 |
0.88 |
0.75 |
0.86 |
5 |
B2 |
1494 |
1426 |
283.36 |
0.08 |
0.75 |
0.86 |
6 |
B2 |
341 |
326 |
2.76 |
1.15 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2418.3 cm
-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 2308.8 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 mPW1PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.127 |
|
|
|
2 |
Cl |
-0.209 |
|
|
|
3 |
F |
0.041 |
|
|
|
4 |
F |
0.041 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.077 |
0.077 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.545 |
0.000 |
0.000 |
y |
0.000 |
-28.726 |
0.000 |
z |
0.000 |
0.000 |
-27.851 |
|
Traceless |
| x | y | z |
x |
2.743 |
0.000 |
0.000 |
y |
0.000 |
-2.028 |
0.000 |
z |
0.000 |
0.000 |
-0.715 |
|
Polar |
3z2-r2 | -1.430 |
x2-y2 | 3.181 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.601 |
0.000 |
0.000 |
y |
0.000 |
3.145 |
0.000 |
z |
0.000 |
0.000 |
4.454 |
<r2> (average value of r
2) Å
2
<r2> |
91.570 |
(<r2>)1/2 |
9.569 |