Vibrational Frequencies calculated at PBEPBE/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 |
A1 |
1324 |
1309 |
341.83 |
|
|
|
2 |
A1 |
764 |
755 |
216.52 |
|
|
|
3 |
A1 |
346 |
342 |
58.54 |
|
|
|
4 |
B1 |
630 |
623 |
2.91 |
|
|
|
5 |
B2 |
1770 |
1750 |
340.12 |
|
|
|
6 |
B2 |
389 |
384 |
0.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2611.1 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 2581.4 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 PBEPBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.060 |
|
|
|
2 |
N |
-0.014 |
|
|
|
3 |
O |
0.037 |
|
|
|
4 |
O |
0.037 |
|
|
|
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 |
-0.211 |
0.211 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.864 |
0.000 |
0.000 |
y |
0.000 |
-30.563 |
0.000 |
z |
0.000 |
0.000 |
-28.785 |
|
Traceless |
| x | y | z |
x |
1.810 |
0.000 |
0.000 |
y |
0.000 |
-2.238 |
0.000 |
z |
0.000 |
0.000 |
0.428 |
|
Polar |
3z2-r2 | 0.857 |
x2-y2 | 2.699 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.767 |
0.000 |
0.000 |
y |
0.000 |
5.086 |
0.000 |
z |
0.000 |
0.000 |
7.714 |
<r2> (average value of r
2) Å
2
<r2> |
89.351 |
(<r2>)1/2 |
9.453 |