Vibrational Frequencies calculated at B3LYP/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
1268 |
1224 |
0.00 |
|
|
|
2 |
Ag |
967 |
933 |
0.00 |
|
|
|
3 |
Ag |
667 |
643 |
0.00 |
|
|
|
4 |
Ag |
370 |
357 |
0.00 |
|
|
|
5 |
Ag |
345 |
333 |
0.00 |
|
|
|
6 |
Ag |
242 |
233 |
0.00 |
|
|
|
7 |
Au |
1290 |
1245 |
290.37 |
|
|
|
8 |
Au |
321 |
309 |
4.01 |
|
|
|
9 |
Au |
202 |
195 |
4.35 |
|
|
|
10 |
Au |
52 |
50 |
0.05 |
|
|
|
11 |
Bg |
1247 |
1203 |
0.00 |
|
|
|
12 |
Bg |
502 |
484 |
0.00 |
|
|
|
13 |
Bg |
282 |
272 |
0.00 |
|
|
|
14 |
Bu |
1162 |
1121 |
295.60 |
|
|
|
15 |
Bu |
748 |
722 |
409.33 |
|
|
|
16 |
Bu |
565 |
545 |
20.25 |
|
|
|
17 |
Bu |
376 |
363 |
0.99 |
|
|
|
18 |
Bu |
156 |
151 |
3.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5379.1 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 5190.3 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 B3LYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.386 |
|
|
|
2 |
C |
0.386 |
|
|
|
3 |
Cl |
0.065 |
|
|
|
4 |
Cl |
0.065 |
|
|
|
5 |
F |
-0.226 |
|
|
|
6 |
F |
-0.226 |
|
|
|
7 |
F |
-0.226 |
|
|
|
8 |
F |
-0.226 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-57.742 |
0.774 |
0.000 |
y |
0.774 |
-57.253 |
0.000 |
z |
0.000 |
0.000 |
-57.527 |
|
Traceless |
| x | y | z |
x |
-0.352 |
0.774 |
0.000 |
y |
0.774 |
0.381 |
0.000 |
z |
0.000 |
0.000 |
-0.029 |
|
Polar |
3z2-r2 | -0.059 |
x2-y2 | -0.489 |
xy | 0.774 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.711 |
-0.670 |
0.000 |
y |
-0.670 |
3.746 |
0.000 |
z |
0.000 |
0.000 |
3.840 |
<r2> (average value of r
2) Å
2
<r2> |
327.094 |
(<r2>)1/2 |
18.086 |