Vibrational Frequencies calculated at TPSSh/daug-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' |
1900 |
1900 |
593.70 |
7.14 |
0.52 |
0.69 |
2 |
A' |
606 |
606 |
99.92 |
4.22 |
0.11 |
0.20 |
3 |
A' |
335 |
335 |
68.78 |
18.38 |
0.20 |
0.33 |
Unscaled Zero Point Vibrational Energy (zpe) 1420.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1420.3 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/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.240 |
|
|
|
2 |
N |
0.231 |
|
|
|
3 |
O |
0.009 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.957 |
1.805 |
0.000 |
2.043 |
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 |
4.842 |
1.780 |
0.000 |
y |
1.780 |
6.999 |
0.000 |
z |
0.000 |
0.000 |
3.417 |
<r2> (average value of r
2) Å
2
<r2> |
62.089 |
(<r2>)1/2 |
7.880 |