Vibrational Frequencies calculated at B2PLYP/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 |
A1 |
1768 |
1684 |
13.63 |
|
|
|
2 |
A1 |
1170 |
1115 |
353.88 |
|
|
|
3 |
A1 |
570 |
543 |
0.40 |
|
|
|
4 |
A1 |
333 |
317 |
2.64 |
|
|
|
5 |
A1 |
169 |
161 |
1.09 |
|
|
|
6 |
A2 |
529 |
504 |
0.00 |
|
|
|
7 |
A2 |
145 |
138 |
0.00 |
|
|
|
8 |
B1 |
337 |
321 |
0.54 |
|
|
|
9 |
B2 |
1205 |
1147 |
22.61 |
|
|
|
10 |
B2 |
968 |
922 |
180.71 |
|
|
|
11 |
B2 |
436 |
415 |
0.21 |
|
|
|
12 |
B2 |
417 |
397 |
0.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4023.1 cm
-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 3831.6 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 B2PLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.072 |
|
|
|
2 |
C |
0.072 |
|
|
|
3 |
F |
-0.250 |
|
|
|
4 |
F |
-0.250 |
|
|
|
5 |
Cl |
0.178 |
|
|
|
6 |
Cl |
0.178 |
|
|
|
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 |
-1.230 |
1.230 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.910 |
0.000 |
0.000 |
y |
0.000 |
-46.422 |
0.000 |
z |
0.000 |
0.000 |
-47.377 |
|
Traceless |
| x | y | z |
x |
0.990 |
0.000 |
0.000 |
y |
0.000 |
0.221 |
0.000 |
z |
0.000 |
0.000 |
-1.212 |
|
Polar |
3z2-r2 | -2.423 |
x2-y2 | 0.512 |
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 |
4.330 |
0.000 |
0.000 |
y |
0.000 |
9.375 |
0.000 |
z |
0.000 |
0.000 |
7.383 |
<r2> (average value of r
2) Å
2
<r2> |
240.313 |
(<r2>)1/2 |
15.502 |