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 |
1240 |
1180 |
61.43 |
|
|
|
2 |
A |
1214 |
1156 |
206.22 |
|
|
|
3 |
A |
1148 |
1093 |
195.84 |
|
|
|
4 |
A |
1066 |
1015 |
88.13 |
|
|
|
5 |
A |
915 |
871 |
188.43 |
|
|
|
6 |
A |
823 |
783 |
283.26 |
|
|
|
7 |
A |
659 |
627 |
11.26 |
|
|
|
8 |
A |
537 |
511 |
3.98 |
|
|
|
9 |
A |
465 |
443 |
1.28 |
|
|
|
10 |
A |
444 |
423 |
0.41 |
|
|
|
11 |
A |
397 |
378 |
0.31 |
|
|
|
12 |
A |
354 |
337 |
0.17 |
|
|
|
13 |
A |
315 |
300 |
0.58 |
|
|
|
14 |
A |
291 |
277 |
0.07 |
|
|
|
15 |
A |
243 |
231 |
0.07 |
|
|
|
16 |
A |
198 |
189 |
0.81 |
|
|
|
17 |
A |
163 |
156 |
0.59 |
|
|
|
18 |
A |
71 |
67 |
0.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5271.9 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 5017.8 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 mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.240 |
|
|
|
2 |
C |
0.093 |
|
|
|
3 |
F |
-0.122 |
|
|
|
4 |
Cl |
0.198 |
|
|
|
5 |
Cl |
0.202 |
|
|
|
6 |
Cl |
0.237 |
|
|
|
7 |
F |
-0.174 |
|
|
|
8 |
F |
-0.194 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.105 |
0.473 |
-0.198 |
0.524 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-62.056 |
-1.250 |
-0.798 |
y |
-1.250 |
-63.192 |
-0.303 |
z |
-0.798 |
-0.303 |
-65.672 |
|
Traceless |
| x | y | z |
x |
2.376 |
-1.250 |
-0.798 |
y |
-1.250 |
0.672 |
-0.303 |
z |
-0.798 |
-0.303 |
-3.048 |
|
Polar |
3z2-r2 | -6.095 |
x2-y2 | 1.136 |
xy | -1.250 |
xz | -0.798 |
yz | -0.303 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.288 |
-1.161 |
-0.587 |
y |
-1.161 |
9.598 |
-0.229 |
z |
-0.587 |
-0.229 |
7.416 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |