Vibrational Frequencies calculated at PBEPBE/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 |
A |
1189 |
1177 |
53.41 |
|
|
|
2 |
A |
1179 |
1167 |
186.20 |
|
|
|
3 |
A |
1121 |
1109 |
138.65 |
|
|
|
4 |
A |
990 |
980 |
78.30 |
|
|
|
5 |
A |
838 |
829 |
154.22 |
|
|
|
6 |
A |
759 |
751 |
302.82 |
|
|
|
7 |
A |
638 |
631 |
11.89 |
|
|
|
8 |
A |
514 |
509 |
2.77 |
|
|
|
9 |
A |
438 |
434 |
2.29 |
|
|
|
10 |
A |
416 |
412 |
0.18 |
|
|
|
11 |
A |
375 |
372 |
0.28 |
|
|
|
12 |
A |
335 |
331 |
0.23 |
|
|
|
13 |
A |
300 |
297 |
0.56 |
|
|
|
14 |
A |
273 |
270 |
0.14 |
|
|
|
15 |
A |
228 |
226 |
0.12 |
|
|
|
16 |
A |
186 |
184 |
0.64 |
|
|
|
17 |
A |
153 |
151 |
0.56 |
|
|
|
18 |
A |
63 |
62 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4996.6 cm
-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 4945.2 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 PBEPBE/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.140 |
|
|
|
2 |
C |
0.206 |
|
|
|
3 |
F |
-0.028 |
|
|
|
4 |
Cl |
-0.087 |
|
|
|
5 |
Cl |
-0.074 |
|
|
|
6 |
Cl |
-0.117 |
|
|
|
7 |
F |
-0.015 |
|
|
|
8 |
F |
-0.026 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.072 |
0.001 |
-0.037 |
0.080 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-62.160 |
-0.580 |
-0.304 |
y |
-0.580 |
-61.845 |
-0.045 |
z |
-0.304 |
-0.045 |
-63.126 |
|
Traceless |
| x | y | z |
x |
0.326 |
-0.580 |
-0.304 |
y |
-0.580 |
0.798 |
-0.045 |
z |
-0.304 |
-0.045 |
-1.124 |
|
Polar |
3z2-r2 | -2.247 |
x2-y2 | -0.314 |
xy | -0.580 |
xz | -0.304 |
yz | -0.045 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.691 |
-1.214 |
-0.655 |
y |
-1.214 |
9.620 |
-0.254 |
z |
-0.655 |
-0.254 |
7.196 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |