Vibrational Frequencies calculated at B1B95/6-311G**
| 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' |
1798 |
1727 |
303.94 |
|
|
|
| 2 |
A' |
897 |
861 |
4.10 |
|
|
|
| 3 |
A' |
721 |
692 |
88.57 |
|
|
|
| 4 |
A' |
431 |
414 |
40.27 |
|
|
|
| 5 |
A' |
225 |
216 |
1.55 |
|
|
|
| 6 |
A" |
437 |
419 |
2.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2254.8 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 2164.8 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 B1B95/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Cl |
0.114 |
|
|
|
| 2 |
O |
-0.252 |
|
|
|
| 3 |
N |
0.291 |
|
|
|
| 4 |
O |
-0.153 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.075 |
-0.180 |
0.000 |
0.195 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-28.143 |
1.625 |
0.000 |
| y |
1.625 |
-29.349 |
0.000 |
| z |
0.000 |
0.000 |
-27.686 |
|
| Traceless |
| | x | y | z |
| x |
0.375 |
1.625 |
0.000 |
| y |
1.625 |
-1.435 |
0.000 |
| z |
0.000 |
0.000 |
1.060 |
|
| Polar |
| 3z2-r2 | 2.121 |
| x2-y2 | 1.206 |
| xy | 1.625 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
6.571 |
0.617 |
0.000 |
| y |
0.617 |
3.454 |
0.000 |
| z |
0.000 |
0.000 |
1.661 |
<r2> (average value of r
2) Å
2
| <r2> |
87.245 |
| (<r2>)1/2 |
9.341 |