Vibrational Frequencies calculated at PBE1PBE/6-311G**
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' |
1879 |
1803 |
63.86 |
21.94 |
0.31 |
0.47 |
2 |
A' |
1376 |
1320 |
196.09 |
0.11 |
0.28 |
0.44 |
3 |
A' |
1249 |
1198 |
235.37 |
0.39 |
0.38 |
0.56 |
4 |
A' |
1084 |
1040 |
263.67 |
4.06 |
0.18 |
0.31 |
5 |
A' |
713 |
684 |
4.58 |
7.52 |
0.12 |
0.22 |
6 |
A' |
526 |
504 |
1.07 |
1.74 |
0.72 |
0.84 |
7 |
A' |
470 |
450 |
0.38 |
2.51 |
0.43 |
0.60 |
8 |
A' |
344 |
330 |
1.43 |
2.70 |
0.63 |
0.78 |
9 |
A' |
188 |
181 |
3.15 |
0.67 |
0.67 |
0.80 |
10 |
A" |
587 |
563 |
3.50 |
12.53 |
0.75 |
0.86 |
11 |
A" |
388 |
372 |
0.90 |
0.58 |
0.75 |
0.86 |
12 |
A" |
174 |
167 |
0.07 |
0.11 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4488.5 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 4306.3 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 PBE1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.463 |
|
|
|
2 |
C |
0.012 |
|
|
|
3 |
F |
-0.158 |
|
|
|
4 |
F |
-0.156 |
|
|
|
5 |
F |
-0.170 |
|
|
|
6 |
Cl |
0.008 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.195 |
-0.330 |
0.000 |
0.384 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.087 |
0.391 |
0.000 |
y |
0.391 |
-39.866 |
0.000 |
z |
0.000 |
0.000 |
-37.411 |
|
Traceless |
| x | y | z |
x |
0.551 |
0.391 |
0.000 |
y |
0.391 |
-2.116 |
0.000 |
z |
0.000 |
0.000 |
1.565 |
|
Polar |
3z2-r2 | 3.130 |
x2-y2 | 1.778 |
xy | 0.391 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.406 |
0.977 |
0.000 |
y |
0.977 |
4.930 |
0.000 |
z |
0.000 |
0.000 |
2.452 |
<r2> (average value of r
2) Å
2
<r2> |
184.139 |
(<r2>)1/2 |
13.570 |