Vibrational Frequencies calculated at B3LYPultrafine/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' |
1966 |
1899 |
700.80 |
9.47 |
0.24 |
0.39 |
| 2 |
A' |
592 |
572 |
104.73 |
3.88 |
0.39 |
0.56 |
| 3 |
A' |
320 |
309 |
74.22 |
17.83 |
0.37 |
0.54 |
Unscaled Zero Point Vibrational Energy (zpe) 1439.0 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 1390.5 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 B3LYPultrafine/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Cl |
-0.187 |
|
|
|
| 2 |
N |
0.141 |
|
|
|
| 3 |
O |
0.046 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
1.166 |
2.284 |
0.000 |
2.564 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.301 |
0.322 |
0.000 |
| y |
0.322 |
-22.777 |
0.000 |
| z |
0.000 |
0.000 |
-22.971 |
|
| Traceless |
| | x | y | z |
| x |
-1.427 |
0.322 |
0.000 |
| y |
0.322 |
0.859 |
0.000 |
| z |
0.000 |
0.000 |
0.568 |
|
| Polar |
| 3z2-r2 | 1.136 |
| x2-y2 | -1.524 |
| xy | 0.322 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.064 |
2.120 |
0.000 |
| y |
2.120 |
6.120 |
0.000 |
| z |
0.000 |
0.000 |
1.400 |
<r2> (average value of r
2) Å
2
| <r2> |
63.713 |
| (<r2>)1/2 |
7.982 |