Vibrational Frequencies calculated at BLYP/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 |
1711 |
1700 |
0.00 |
|
|
|
2 |
Ag |
879 |
873 |
0.00 |
|
|
|
3 |
Ag |
570 |
566 |
0.00 |
|
|
|
4 |
Ag |
379 |
376 |
0.00 |
|
|
|
5 |
Ag |
274 |
273 |
0.00 |
|
|
|
6 |
Au |
399 |
397 |
11.58 |
|
|
|
7 |
Au |
55 |
55 |
0.03 |
|
|
|
8 |
Bg |
719 |
714 |
0.00 |
|
|
|
9 |
Bu |
1742 |
1731 |
281.54 |
|
|
|
10 |
Bu |
670 |
665 |
452.45 |
|
|
|
11 |
Bu |
432 |
429 |
27.23 |
|
|
|
12 |
Bu |
203 |
201 |
6.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4016.2 cm
-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 3990.1 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 BLYP/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.262 |
|
|
|
2 |
C |
0.262 |
|
|
|
3 |
O |
-0.309 |
|
|
|
4 |
O |
-0.309 |
|
|
|
5 |
Cl |
0.047 |
|
|
|
6 |
Cl |
0.047 |
|
|
|
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 |
-49.360 |
2.258 |
0.000 |
y |
2.258 |
-49.091 |
0.000 |
z |
0.000 |
0.000 |
-44.731 |
|
Traceless |
| x | y | z |
x |
-2.449 |
2.258 |
0.000 |
y |
2.258 |
-2.045 |
0.000 |
z |
0.000 |
0.000 |
4.494 |
|
Polar |
3z2-r2 | 8.988 |
x2-y2 | -0.269 |
xy | 2.258 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.434 |
2.837 |
0.000 |
y |
2.837 |
8.059 |
0.000 |
z |
0.000 |
0.000 |
2.766 |
<r2> (average value of r
2) Å
2
<r2> |
253.882 |
(<r2>)1/2 |
15.934 |