Vibrational Frequencies calculated at PBE1PBE/6-311G**
| 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' |
2005 |
1923 |
703.29 |
8.94 |
0.26 |
0.41 |
| 2 |
A' |
618 |
593 |
120.74 |
3.68 |
0.41 |
0.58 |
| 3 |
A' |
333 |
320 |
92.03 |
18.00 |
0.37 |
0.54 |
Unscaled Zero Point Vibrational Energy (zpe) 1478.1 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1418.1 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 PBE1PBE/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Cl |
-0.173 |
|
|
|
| 2 |
N |
0.137 |
|
|
|
| 3 |
O |
0.036 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
1.122 |
2.128 |
0.000 |
2.406 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.173 |
0.331 |
0.000 |
| y |
0.331 |
-22.744 |
0.000 |
| z |
0.000 |
0.000 |
-22.840 |
|
| Traceless |
| | x | y | z |
| x |
-1.381 |
0.331 |
0.000 |
| y |
0.331 |
0.762 |
0.000 |
| z |
0.000 |
0.000 |
0.618 |
|
| Polar |
| 3z2-r2 | 1.237 |
| x2-y2 | -1.429 |
| xy | 0.331 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.047 |
2.044 |
0.000 |
| y |
2.044 |
5.860 |
0.000 |
| z |
0.000 |
0.000 |
1.397 |
<r2> (average value of r
2) Å
2
| <r2> |
61.886 |
| (<r2>)1/2 |
7.867 |