Vibrational Frequencies calculated at B3LYP/STO-3G
| 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' |
1744 |
1556 |
96.26 |
3.98 |
0.18 |
0.31 |
| 2 |
A' |
710 |
634 |
66.05 |
5.55 |
0.29 |
0.45 |
| 3 |
A' |
416 |
372 |
11.81 |
6.81 |
0.44 |
0.61 |
Unscaled Zero Point Vibrational Energy (zpe) 1435.1 cm
-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 1280.7 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 B3LYP/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Cl |
-0.159 |
|
|
|
| 2 |
N |
0.127 |
|
|
|
| 3 |
O |
0.032 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
1.128 |
1.447 |
0.000 |
1.835 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-21.788 |
0.277 |
0.000 |
| y |
0.277 |
-21.022 |
0.000 |
| z |
0.000 |
0.000 |
-20.141 |
|
| Traceless |
| | x | y | z |
| x |
-1.206 |
0.277 |
0.000 |
| y |
0.277 |
-0.058 |
0.000 |
| z |
0.000 |
0.000 |
1.264 |
|
| Polar |
| 3z2-r2 | 2.529 |
| x2-y2 | -0.766 |
| xy | 0.277 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.780 |
1.514 |
0.000 |
| y |
1.514 |
2.979 |
0.000 |
| z |
0.000 |
0.000 |
0.440 |
<r2> (average value of r
2) Å
2
| <r2> |
61.006 |
| (<r2>)1/2 |
7.811 |