Vibrational Frequencies calculated at PBEPBE/Def2TZVPP
| 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' |
1641 |
1621 |
273.47 |
|
|
|
| 2 |
A' |
939 |
928 |
38.02 |
|
|
|
| 3 |
A' |
767 |
757 |
45.54 |
|
|
|
| 4 |
A' |
289 |
286 |
90.92 |
|
|
|
| 5 |
A' |
155 |
153 |
29.32 |
|
|
|
| 6 |
A" |
484 |
478 |
1.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2137.4 cm
-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 2111.6 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 PBEPBE/Def2TZVPP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Cl |
-0.079 |
|
|
|
| 2 |
O |
-0.005 |
|
|
|
| 3 |
N |
0.228 |
|
|
|
| 4 |
O |
-0.143 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.322 |
0.340 |
0.000 |
0.468 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-28.653 |
1.421 |
0.000 |
| y |
1.421 |
-28.679 |
0.000 |
| z |
0.000 |
0.000 |
-27.720 |
|
| Traceless |
| | x | y | z |
| x |
-0.453 |
1.421 |
0.000 |
| y |
1.421 |
-0.492 |
0.000 |
| z |
0.000 |
0.000 |
0.945 |
|
| Polar |
| 3z2-r2 | 1.891 |
| x2-y2 | 0.026 |
| xy | 1.421 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
8.442 |
1.046 |
0.000 |
| y |
1.046 |
4.509 |
0.000 |
| z |
0.000 |
0.000 |
2.590 |
<r2> (average value of r
2) Å
2
| <r2> |
92.652 |
| (<r2>)1/2 |
9.626 |