Vibrational Frequencies calculated at BLYP/6-31G(2df,p)
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 |
3161 |
3144 |
0.00 |
|
|
|
2 |
Ag |
1580 |
1571 |
0.00 |
|
|
|
3 |
Ag |
1262 |
1255 |
0.00 |
|
|
|
4 |
Ag |
806 |
802 |
0.00 |
|
|
|
5 |
Ag |
337 |
335 |
0.00 |
|
|
|
6 |
Au |
899 |
894 |
44.23 |
|
|
|
7 |
Au |
206 |
205 |
0.52 |
|
|
|
8 |
Bg |
744 |
740 |
0.00 |
|
|
|
9 |
Bu |
3159 |
3141 |
13.19 |
|
|
|
10 |
Bu |
1174 |
1168 |
20.10 |
|
|
|
11 |
Bu |
774 |
770 |
131.65 |
|
|
|
12 |
Bu |
228 |
226 |
3.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7164.8 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 7125.4 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 BLYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.025 |
|
|
|
2 |
C |
-0.025 |
|
|
|
3 |
H |
0.143 |
|
|
|
4 |
H |
0.143 |
|
|
|
5 |
Cl |
-0.118 |
|
|
|
6 |
Cl |
-0.118 |
|
|
|
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 |
-34.225 |
-1.010 |
0.000 |
y |
-1.010 |
-39.239 |
0.000 |
z |
0.000 |
0.000 |
-37.910 |
|
Traceless |
| x | y | z |
x |
4.350 |
-1.010 |
0.000 |
y |
-1.010 |
-3.171 |
0.000 |
z |
0.000 |
0.000 |
-1.178 |
|
Polar |
3z2-r2 | -2.357 |
x2-y2 | 5.014 |
xy | -1.010 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.644 |
0.729 |
0.000 |
y |
0.729 |
11.571 |
0.000 |
z |
0.000 |
0.000 |
3.833 |
<r2> (average value of r
2) Å
2
<r2> |
194.712 |
(<r2>)1/2 |
13.954 |