Vibrational Frequencies calculated at M06-2X/cc-pVDZ
| 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' |
2017 |
2017 |
721.32 |
6.80 |
0.27 |
0.43 |
| 2 |
A' |
637 |
637 |
140.11 |
4.33 |
0.37 |
0.53 |
| 3 |
A' |
358 |
358 |
99.86 |
17.77 |
0.36 |
0.53 |
Unscaled Zero Point Vibrational Energy (zpe) 1506.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1506.0 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/cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Cl |
-0.188 |
|
|
|
| 2 |
N |
0.143 |
|
|
|
| 3 |
O |
0.045 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.969 |
1.916 |
0.000 |
2.147 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.640 |
0.248 |
0.000 |
| y |
0.248 |
-22.338 |
0.000 |
| z |
0.000 |
0.000 |
-22.299 |
|
| Traceless |
| | x | y | z |
| x |
-1.321 |
0.248 |
0.000 |
| y |
0.248 |
0.631 |
0.000 |
| z |
0.000 |
0.000 |
0.690 |
|
| Polar |
| 3z2-r2 | 1.380 |
| x2-y2 | -1.302 |
| xy | 0.248 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.059 |
1.901 |
0.000 |
| y |
1.901 |
5.409 |
0.000 |
| z |
0.000 |
0.000 |
1.461 |
<r2> (average value of r
2) Å
2
| <r2> |
60.212 |
| (<r2>)1/2 |
7.760 |