Vibrational Frequencies calculated at B3PW91/aug-cc-pVDZ
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 |
1777 |
1714 |
17.43 |
|
|
|
2 |
A1 |
1169 |
1127 |
335.80 |
|
|
|
3 |
A1 |
574 |
553 |
0.37 |
|
|
|
4 |
A1 |
329 |
317 |
2.21 |
|
|
|
5 |
A1 |
167 |
161 |
0.99 |
|
|
|
6 |
A2 |
557 |
537 |
0.00 |
|
|
|
7 |
A2 |
146 |
141 |
0.00 |
|
|
|
8 |
B1 |
342 |
330 |
0.27 |
|
|
|
9 |
B2 |
1196 |
1153 |
27.06 |
|
|
|
10 |
B2 |
966 |
932 |
168.14 |
|
|
|
11 |
B2 |
429 |
414 |
0.29 |
|
|
|
12 |
B2 |
414 |
400 |
0.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4032.2 cm
-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 3889.5 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 B3PW91/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.487 |
|
|
|
2 |
C |
0.487 |
|
|
|
3 |
F |
-0.458 |
|
|
|
4 |
F |
-0.458 |
|
|
|
5 |
Cl |
-0.029 |
|
|
|
6 |
Cl |
-0.029 |
|
|
|
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 |
-0.893 |
0.893 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.520 |
0.000 |
0.000 |
y |
0.000 |
-45.702 |
0.000 |
z |
0.000 |
0.000 |
-46.160 |
|
Traceless |
| x | y | z |
x |
0.410 |
0.000 |
0.000 |
y |
0.000 |
0.138 |
0.000 |
z |
0.000 |
0.000 |
-0.549 |
|
Polar |
3z2-r2 | -1.097 |
x2-y2 | 0.182 |
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 |
5.444 |
0.000 |
0.000 |
y |
0.000 |
10.467 |
0.000 |
z |
0.000 |
0.000 |
8.271 |
<r2> (average value of r
2) Å
2
<r2> |
238.560 |
(<r2>)1/2 |
15.445 |