Vibrational Frequencies calculated at BLYP/cc-pVDZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
380 |
380 |
17.41 |
|
|
|
| 2 |
A1 |
169 |
169 |
2.54 |
|
|
|
| 3 |
E |
357 |
357 |
91.03 |
|
|
|
| 3 |
E |
357 |
357 |
91.02 |
|
|
|
| 4 |
E |
132 |
132 |
0.51 |
|
|
|
| 4 |
E |
132 |
132 |
0.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 762.8 cm
-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 764.1 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 BLYP/cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
As |
0.594 |
|
|
|
| 2 |
Cl |
-0.198 |
|
|
|
| 3 |
Cl |
-0.198 |
|
|
|
| 4 |
Cl |
-0.198 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.000 |
1.862 |
1.862 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-56.856 |
0.000 |
0.000 |
| y |
0.000 |
-56.856 |
0.000 |
| z |
0.000 |
0.000 |
-53.515 |
|
| Traceless |
| | x | y | z |
| x |
-1.671 |
0.000 |
0.000 |
| y |
0.000 |
-1.671 |
0.000 |
| z |
0.000 |
0.000 |
3.341 |
|
| Polar |
| 3z2-r2 | 6.683 |
| x2-y2 | 0.000 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
10.242 |
0.000 |
0.000 |
| y |
0.000 |
10.241 |
0.001 |
| z |
0.000 |
0.001 |
6.070 |
<r2> (average value of r
2) Å
2
| <r2> |
258.975 |
| (<r2>)1/2 |
16.093 |