Vibrational Frequencies calculated at BLYP/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
2999 |
2983 |
18.97 |
|
|
|
2 |
A' |
1776 |
1767 |
384.37 |
|
|
|
3 |
A' |
1284 |
1277 |
27.53 |
|
|
|
4 |
A' |
686 |
682 |
204.15 |
|
|
|
5 |
A' |
421 |
419 |
17.56 |
|
|
|
6 |
A" |
896 |
891 |
5.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4030.9 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 4009.5 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.018 |
|
|
|
2 |
O |
-0.213 |
|
|
|
3 |
Cl |
0.014 |
|
|
|
4 |
H |
0.182 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.730 |
0.853 |
0.000 |
1.929 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.993 |
-2.885 |
0.000 |
y |
-2.885 |
-23.750 |
0.000 |
z |
0.000 |
0.000 |
-23.775 |
|
Traceless |
| x | y | z |
x |
-2.230 |
-2.885 |
0.000 |
y |
-2.885 |
1.134 |
0.000 |
z |
0.000 |
0.000 |
1.096 |
|
Polar |
3z2-r2 | 2.192 |
x2-y2 | -2.243 |
xy | -2.885 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.388 |
1.219 |
0.000 |
y |
1.219 |
5.984 |
0.000 |
z |
0.000 |
0.000 |
2.574 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |