Vibrational Frequencies calculated at M06-2X/3-21G
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' |
1642 |
1574 |
534.54 |
5.46 |
0.24 |
0.39 |
2 |
A' |
629 |
603 |
140.82 |
8.30 |
0.35 |
0.52 |
3 |
A' |
370 |
355 |
47.67 |
16.07 |
0.43 |
0.60 |
Unscaled Zero Point Vibrational Energy (zpe) 1320.1 cm
-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 1265.6 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 M06-2X/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.156 |
|
|
|
2 |
N |
0.314 |
|
|
|
3 |
O |
-0.158 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.842 |
2.012 |
0.000 |
2.181 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.635 |
-0.162 |
0.000 |
y |
-0.162 |
-23.132 |
0.000 |
z |
0.000 |
0.000 |
-22.544 |
|
Traceless |
| x | y | z |
x |
-1.796 |
-0.162 |
0.000 |
y |
-0.162 |
0.457 |
0.000 |
z |
0.000 |
0.000 |
1.339 |
|
Polar |
3z2-r2 | 2.678 |
x2-y2 | -1.502 |
xy | -0.162 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.721 |
2.059 |
0.000 |
y |
2.059 |
5.171 |
0.000 |
z |
0.000 |
0.000 |
0.938 |
<r2> (average value of r
2) Å
2
<r2> |
62.947 |
(<r2>)1/2 |
7.934 |