Vibrational Frequencies calculated at LSDA/6-31+G**
| 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' |
1725 |
1699 |
268.86 |
|
|
|
| 2 |
A' |
1059 |
1043 |
73.10 |
|
|
|
| 3 |
A' |
803 |
791 |
47.46 |
|
|
|
| 4 |
A' |
354 |
349 |
116.24 |
|
|
|
| 5 |
A' |
182 |
179 |
11.85 |
|
|
|
| 6 |
A" |
500 |
492 |
1.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2311.4 cm
-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 2276.7 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 LSDA/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Cl |
0.002 |
|
|
|
| 2 |
O |
0.094 |
|
|
|
| 3 |
N |
-0.087 |
|
|
|
| 4 |
O |
-0.009 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.267 |
0.367 |
0.000 |
0.454 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.105 |
1.481 |
0.000 |
| y |
1.481 |
-29.158 |
0.000 |
| z |
0.000 |
0.000 |
-28.072 |
|
| Traceless |
| | x | y | z |
| x |
-0.491 |
1.481 |
0.000 |
| y |
1.481 |
-0.569 |
0.000 |
| z |
0.000 |
0.000 |
1.060 |
|
| Polar |
| 3z2-r2 | 2.120 |
| x2-y2 | 0.052 |
| xy | 1.481 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
8.482 |
1.022 |
0.000 |
| y |
1.022 |
4.705 |
0.000 |
| z |
0.000 |
0.000 |
2.846 |
<r2> (average value of r
2) Å
2
| <r2> |
90.465 |
| (<r2>)1/2 |
9.511 |