Vibrational Frequencies calculated at HF/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 |
Ag |
3399 |
3088 |
0.00 |
|
|
|
2 |
Ag |
1815 |
1649 |
0.00 |
|
|
|
3 |
Ag |
1417 |
1288 |
0.00 |
|
|
|
4 |
Ag |
921 |
837 |
0.00 |
|
|
|
5 |
Ag |
377 |
343 |
0.00 |
|
|
|
6 |
Au |
1050 |
954 |
82.04 |
|
|
|
7 |
Au |
233 |
212 |
0.73 |
|
|
|
8 |
Bg |
913 |
830 |
0.00 |
|
|
|
9 |
Bu |
3393 |
3082 |
17.76 |
|
|
|
10 |
Bu |
1333 |
1211 |
27.05 |
|
|
|
11 |
Bu |
875 |
795 |
156.45 |
|
|
|
12 |
Bu |
258 |
234 |
4.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7992.1 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 7260.8 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 HF/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.121 |
|
|
|
2 |
C |
-0.121 |
|
|
|
3 |
H |
0.186 |
|
|
|
4 |
H |
0.186 |
|
|
|
5 |
Cl |
-0.065 |
|
|
|
6 |
Cl |
-0.065 |
|
|
|
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 |
-34.910 |
-1.382 |
0.000 |
y |
-1.382 |
-41.695 |
0.000 |
z |
0.000 |
0.000 |
-39.413 |
|
Traceless |
| x | y | z |
x |
5.644 |
-1.382 |
0.000 |
y |
-1.382 |
-4.533 |
0.000 |
z |
0.000 |
0.000 |
-1.111 |
|
Polar |
3z2-r2 | -2.222 |
x2-y2 | 6.785 |
xy | -1.382 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.762 |
0.576 |
0.000 |
y |
0.576 |
10.390 |
0.000 |
z |
0.000 |
0.000 |
2.765 |
<r2> (average value of r
2) Å
2
<r2> |
191.054 |
(<r2>)1/2 |
13.822 |