Vibrational Frequencies calculated at B3LYP/SDD
| 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' |
1533 |
1474 |
275.71 |
|
|
|
| 2 |
A' |
788 |
757 |
10.59 |
|
|
|
| 3 |
A' |
669 |
643 |
42.71 |
|
|
|
| 4 |
A' |
435 |
418 |
42.23 |
|
|
|
| 5 |
A' |
176 |
169 |
1.65 |
|
|
|
| 6 |
A" |
409 |
393 |
1.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2004.3 cm
-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 1926.8 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 B3LYP/SDD
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Cl |
0.085 |
|
|
|
| 2 |
O |
-0.217 |
|
|
|
| 3 |
N |
0.245 |
|
|
|
| 4 |
O |
-0.114 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.031 |
-0.151 |
0.000 |
0.154 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-28.861 |
1.849 |
0.000 |
| y |
1.849 |
-29.965 |
0.000 |
| z |
0.000 |
0.000 |
-27.598 |
|
| Traceless |
| | x | y | z |
| x |
-0.079 |
1.849 |
0.000 |
| y |
1.849 |
-1.735 |
0.000 |
| z |
0.000 |
0.000 |
1.814 |
|
| Polar |
| 3z2-r2 | 3.629 |
| x2-y2 | 1.104 |
| xy | 1.849 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
7.587 |
1.001 |
0.000 |
| y |
1.001 |
3.666 |
0.000 |
| z |
0.000 |
0.000 |
1.173 |
<r2> (average value of r
2) Å
2
| <r2> |
98.501 |
| (<r2>)1/2 |
9.925 |