Vibrational Frequencies calculated at B97D3/daug-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' |
1649 |
1649 |
289.15 |
9.10 |
0.34 |
0.51 |
| 2 |
A' |
1022 |
1022 |
66.38 |
3.64 |
0.48 |
0.65 |
| 3 |
A' |
762 |
762 |
70.22 |
1.99 |
0.23 |
0.37 |
| 4 |
A' |
276 |
276 |
95.39 |
14.23 |
0.16 |
0.28 |
| 5 |
A' |
150 |
150 |
28.46 |
20.86 |
0.25 |
0.40 |
| 6 |
A" |
491 |
491 |
1.22 |
0.85 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2175.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2175.2 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 B97D3/daug-cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Cl |
-0.179 |
|
|
|
| 2 |
O |
-0.079 |
|
|
|
| 3 |
N |
0.703 |
|
|
|
| 4 |
O |
-0.445 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.744 |
0.608 |
0.000 |
0.961 |
| 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 |
9.735 |
1.252 |
0.000 |
| y |
1.252 |
5.599 |
0.000 |
| z |
0.000 |
0.000 |
3.904 |
<r2> (average value of r
2) Å
2
| <r2> |
96.114 |
| (<r2>)1/2 |
9.804 |