Vibrational Frequencies calculated at TPSSh/cc-pVTZ
| 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' |
1735 |
1680 |
270.24 |
|
|
|
| 2 |
A' |
862 |
835 |
0.37 |
|
|
|
| 3 |
A' |
659 |
639 |
58.84 |
|
|
|
| 4 |
A' |
335 |
324 |
62.81 |
|
|
|
| 5 |
A' |
217 |
211 |
2.15 |
|
|
|
| 6 |
A" |
412 |
399 |
1.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2110.1 cm
-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 2043.2 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 TPSSh/cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Cl |
0.040 |
|
|
|
| 2 |
O |
-0.140 |
|
|
|
| 3 |
N |
0.202 |
|
|
|
| 4 |
O |
-0.102 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.057 |
-0.210 |
0.000 |
0.218 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
7.025 |
0.287 |
0.000 |
| y |
0.287 |
3.981 |
0.000 |
| z |
0.000 |
0.000 |
2.404 |
<r2> (average value of r
2) Å
2
| <r2> |
87.391 |
| (<r2>)1/2 |
9.348 |