Vibrational Frequencies calculated at TPSSh/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' |
1713 |
1666 |
275.41 |
|
|
|
2 |
A' |
902 |
878 |
22.50 |
|
|
|
3 |
A' |
766 |
745 |
41.01 |
|
|
|
4 |
A' |
340 |
331 |
87.54 |
|
|
|
5 |
A' |
189 |
183 |
13.99 |
|
|
|
6 |
A" |
470 |
457 |
1.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2190.1 cm
-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 2129.7 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-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.020 |
|
|
|
2 |
O |
-0.157 |
|
|
|
3 |
N |
0.255 |
|
|
|
4 |
O |
-0.119 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.268 |
0.158 |
0.000 |
0.311 |
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 |
7.070 |
0.887 |
0.000 |
y |
0.887 |
3.581 |
0.000 |
z |
0.000 |
0.000 |
1.664 |
<r2> (average value of r
2) Å
2
<r2> |
90.601 |
(<r2>)1/2 |
9.518 |