Vibrational Frequencies calculated at PBE1PBE/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 |
A' |
1793 |
1721 |
312.03 |
|
|
|
2 |
A' |
906 |
869 |
10.16 |
|
|
|
3 |
A' |
758 |
727 |
74.13 |
|
|
|
4 |
A' |
420 |
403 |
48.61 |
|
|
|
5 |
A' |
227 |
218 |
3.38 |
|
|
|
6 |
A" |
451 |
433 |
1.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2277.4 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2184.9 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 PBE1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.099 |
|
|
|
2 |
O |
-0.238 |
|
|
|
3 |
N |
0.295 |
|
|
|
4 |
O |
-0.157 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.031 |
-0.102 |
0.000 |
0.106 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.403 |
1.628 |
0.000 |
y |
1.628 |
-29.366 |
0.000 |
z |
0.000 |
0.000 |
-27.784 |
|
Traceless |
| x | y | z |
x |
0.172 |
1.628 |
0.000 |
y |
1.628 |
-1.272 |
0.000 |
z |
0.000 |
0.000 |
1.100 |
|
Polar |
3z2-r2 | 2.200 |
x2-y2 | 0.963 |
xy | 1.628 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.759 |
0.714 |
0.000 |
y |
0.714 |
3.492 |
0.000 |
z |
0.000 |
0.000 |
1.658 |
<r2> (average value of r
2) Å
2
<r2> |
87.905 |
(<r2>)1/2 |
9.376 |