Vibrational Frequencies calculated at PBEPBE/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 |
3157 |
3129 |
0.00 |
|
|
|
2 |
Ag |
1599 |
1585 |
0.00 |
|
|
|
3 |
Ag |
1259 |
1247 |
0.00 |
|
|
|
4 |
Ag |
830 |
823 |
0.00 |
|
|
|
5 |
Ag |
344 |
340 |
0.00 |
|
|
|
6 |
Au |
889 |
881 |
78.53 |
|
|
|
7 |
Au |
207 |
205 |
0.09 |
|
|
|
8 |
Bg |
744 |
737 |
0.00 |
|
|
|
9 |
Bu |
3154 |
3125 |
14.82 |
|
|
|
10 |
Bu |
1182 |
1171 |
17.29 |
|
|
|
11 |
Bu |
801 |
793 |
146.39 |
|
|
|
12 |
Bu |
230 |
228 |
2.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7197.8 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 7132.3 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 PBEPBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.175 |
|
|
|
2 |
C |
-0.175 |
|
|
|
3 |
H |
0.192 |
|
|
|
4 |
H |
0.192 |
|
|
|
5 |
Cl |
-0.017 |
|
|
|
6 |
Cl |
-0.017 |
|
|
|
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 |
-34.837 |
-0.946 |
0.000 |
y |
-0.946 |
-39.960 |
0.000 |
z |
0.000 |
0.000 |
-39.132 |
|
Traceless |
| x | y | z |
x |
4.709 |
-0.946 |
0.000 |
y |
-0.946 |
-2.975 |
0.000 |
z |
0.000 |
0.000 |
-1.733 |
|
Polar |
3z2-r2 | -3.467 |
x2-y2 | 5.123 |
xy | -0.946 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.143 |
0.941 |
0.000 |
y |
0.941 |
11.521 |
0.000 |
z |
0.000 |
0.000 |
2.894 |
<r2> (average value of r
2) Å
2
<r2> |
193.367 |
(<r2>)1/2 |
13.906 |