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 |
1779 |
1712 |
0.00 |
|
|
|
2 |
Ag |
965 |
928 |
0.00 |
|
|
|
3 |
Ag |
603 |
580 |
0.00 |
|
|
|
4 |
Ag |
410 |
394 |
0.00 |
|
|
|
5 |
Ag |
292 |
281 |
0.00 |
|
|
|
6 |
Au |
422 |
406 |
15.14 |
|
|
|
7 |
Au |
63 |
60 |
0.18 |
|
|
|
8 |
Bg |
761 |
732 |
0.00 |
|
|
|
9 |
Bu |
1810 |
1741 |
307.38 |
|
|
|
10 |
Bu |
724 |
697 |
477.50 |
|
|
|
11 |
Bu |
469 |
451 |
15.27 |
|
|
|
12 |
Bu |
212 |
204 |
6.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4254.0 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 4092.4 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 |
0.277 |
|
|
|
2 |
C |
0.277 |
|
|
|
3 |
O |
-0.344 |
|
|
|
4 |
O |
-0.344 |
|
|
|
5 |
Cl |
0.066 |
|
|
|
6 |
Cl |
0.066 |
|
|
|
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 |
-49.656 |
2.950 |
0.000 |
y |
2.950 |
-49.061 |
0.000 |
z |
0.000 |
0.000 |
-44.695 |
|
Traceless |
| x | y | z |
x |
-2.778 |
2.950 |
0.000 |
y |
2.950 |
-1.885 |
0.000 |
z |
0.000 |
0.000 |
4.663 |
|
Polar |
3z2-r2 | 9.326 |
x2-y2 | -0.595 |
xy | 2.950 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.924 |
2.403 |
0.000 |
y |
2.403 |
7.322 |
0.000 |
z |
0.000 |
0.000 |
2.732 |
<r2> (average value of r
2) Å
2
<r2> |
247.582 |
(<r2>)1/2 |
15.735 |