Vibrational Frequencies calculated at B97D3/aug-cc-pVQZ
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' |
1868 |
1868 |
566.49 |
8.55 |
0.51 |
0.68 |
2 |
A' |
586 |
586 |
76.11 |
3.77 |
0.12 |
0.22 |
3 |
A' |
319 |
319 |
57.31 |
18.12 |
0.20 |
0.34 |
Unscaled Zero Point Vibrational Energy (zpe) 1386.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1386.6 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 B97D3/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.177 |
|
|
|
2 |
N |
0.263 |
|
|
|
3 |
O |
-0.086 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.987 |
1.848 |
0.000 |
2.095 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.711 |
0.413 |
0.000 |
y |
0.413 |
-22.504 |
0.000 |
z |
0.000 |
0.000 |
-22.551 |
|
Traceless |
| x | y | z |
x |
-1.183 |
0.413 |
0.000 |
y |
0.413 |
0.627 |
0.000 |
z |
0.000 |
0.000 |
0.556 |
|
Polar |
3z2-r2 | 1.112 |
x2-y2 | -1.207 |
xy | 0.413 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.897 |
1.804 |
0.000 |
y |
1.804 |
7.244 |
0.000 |
z |
0.000 |
0.000 |
3.488 |
<r2> (average value of r
2) Å
2
<r2> |
63.036 |
(<r2>)1/2 |
7.939 |