Vibrational Frequencies calculated at PBEPBEultrafine/aug-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' |
1844 |
1833 |
523.19 |
9.29 |
0.39 |
0.56 |
2 |
A' |
596 |
593 |
82.69 |
3.50 |
0.16 |
0.27 |
3 |
A' |
330 |
328 |
54.05 |
16.58 |
0.25 |
0.40 |
Unscaled Zero Point Vibrational Energy (zpe) 1385.2 cm
-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 1376.7 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 PBEPBEultrafine/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.019 |
|
|
|
2 |
N |
0.200 |
|
|
|
3 |
O |
-0.181 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.902 |
1.616 |
0.000 |
1.850 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.987 |
0.453 |
0.000 |
y |
0.453 |
-22.733 |
0.000 |
z |
0.000 |
0.000 |
-22.806 |
|
Traceless |
| x | y | z |
x |
-1.218 |
0.453 |
0.000 |
y |
0.453 |
0.664 |
0.000 |
z |
0.000 |
0.000 |
0.554 |
|
Polar |
3z2-r2 | 1.107 |
x2-y2 | -1.254 |
xy | 0.453 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.735 |
1.868 |
0.000 |
y |
1.868 |
7.026 |
0.000 |
z |
0.000 |
0.000 |
3.223 |
<r2> (average value of r
2) Å
2
<r2> |
62.703 |
(<r2>)1/2 |
7.919 |