Vibrational Frequencies calculated at PBE1PBE/6-31+G**
| 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' |
1961 |
1873 |
652.18 |
6.84 |
0.47 |
0.64 |
| 2 |
A' |
634 |
605 |
125.35 |
3.48 |
0.20 |
0.33 |
| 3 |
A' |
345 |
329 |
98.74 |
18.81 |
0.31 |
0.48 |
Unscaled Zero Point Vibrational Energy (zpe) 1469.6 cm
-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 1403.9 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/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Cl |
-0.189 |
|
|
|
| 2 |
N |
0.035 |
|
|
|
| 3 |
O |
0.155 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.880 |
1.639 |
0.000 |
1.860 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.082 |
0.278 |
0.000 |
| y |
0.278 |
-23.064 |
0.000 |
| z |
0.000 |
0.000 |
-22.669 |
|
| Traceless |
| | x | y | z |
| x |
-1.215 |
0.278 |
0.000 |
| y |
0.278 |
0.311 |
0.000 |
| z |
0.000 |
0.000 |
0.904 |
|
| Polar |
| 3z2-r2 | 1.809 |
| x2-y2 | -1.018 |
| xy | 0.278 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.865 |
1.910 |
0.000 |
| y |
1.910 |
6.207 |
0.000 |
| z |
0.000 |
0.000 |
2.289 |
<r2> (average value of r
2) Å
2
| <r2> |
60.369 |
| (<r2>)1/2 |
7.770 |