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' |
1524 |
1461 |
178.93 |
|
|
|
| 2 |
A' |
864 |
828 |
18.91 |
|
|
|
| 3 |
A' |
689 |
661 |
40.90 |
|
|
|
| 4 |
A' |
671 |
643 |
69.74 |
|
|
|
| 5 |
A' |
263 |
252 |
0.02 |
|
|
|
| 6 |
A" |
346 |
332 |
2.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2178.4 cm
-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 2088.4 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 M06-2X/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Cl |
0.146 |
|
|
|
| 2 |
O |
-0.320 |
|
|
|
| 3 |
N |
0.397 |
|
|
|
| 4 |
O |
-0.224 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.339 |
-0.374 |
0.000 |
0.504 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-27.740 |
1.317 |
0.000 |
| y |
1.317 |
-30.042 |
0.000 |
| z |
0.000 |
0.000 |
-27.565 |
|
| Traceless |
| | x | y | z |
| x |
1.064 |
1.317 |
0.000 |
| y |
1.317 |
-2.390 |
0.000 |
| z |
0.000 |
0.000 |
1.326 |
|
| Polar |
| 3z2-r2 | 2.652 |
| x2-y2 | 2.302 |
| xy | 1.317 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.546 |
0.444 |
0.000 |
| y |
0.444 |
3.064 |
0.000 |
| z |
0.000 |
0.000 |
1.039 |
<r2> (average value of r
2) Å
2
| <r2> |
90.315 |
| (<r2>)1/2 |
9.503 |