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' |
2011 |
1930 |
725.18 |
8.75 |
0.26 |
0.41 |
| 2 |
A' |
609 |
585 |
120.05 |
3.80 |
0.40 |
0.57 |
| 3 |
A' |
327 |
314 |
92.31 |
18.40 |
0.37 |
0.54 |
Unscaled Zero Point Vibrational Energy (zpe) 1473.4 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 1414.6 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 B1B95/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Cl |
-0.182 |
|
|
|
| 2 |
N |
0.144 |
|
|
|
| 3 |
O |
0.039 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
1.141 |
2.210 |
0.000 |
2.487 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.108 |
0.314 |
0.000 |
| y |
0.314 |
-22.657 |
0.000 |
| z |
0.000 |
0.000 |
-22.789 |
|
| Traceless |
| | x | y | z |
| x |
-1.385 |
0.314 |
0.000 |
| y |
0.314 |
0.792 |
0.000 |
| z |
0.000 |
0.000 |
0.593 |
|
| Polar |
| 3z2-r2 | 1.186 |
| x2-y2 | -1.452 |
| xy | 0.314 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.045 |
2.057 |
0.000 |
| y |
2.057 |
5.918 |
0.000 |
| z |
0.000 |
0.000 |
1.397 |
<r2> (average value of r
2) Å
2
| <r2> |
62.096 |
| (<r2>)1/2 |
7.880 |