Vibrational Frequencies calculated at HF/LANL2DZ
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 |
621 |
559 |
33.45 |
47.35 |
0.15 |
0.26 |
2 |
A1 |
273 |
245 |
8.35 |
11.76 |
0.74 |
0.85 |
3 |
B2 |
828 |
745 |
206.06 |
8.13 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 860.7 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 774.5 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 HF/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.654 |
|
|
|
2 |
O |
-0.327 |
|
|
|
3 |
O |
-0.327 |
|
|
|
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 |
2.065 |
2.065 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.889 |
0.000 |
0.000 |
y |
0.000 |
-26.300 |
0.000 |
z |
0.000 |
0.000 |
-22.501 |
|
Traceless |
| x | y | z |
x |
2.512 |
0.000 |
0.000 |
y |
0.000 |
-4.104 |
0.000 |
z |
0.000 |
0.000 |
1.593 |
|
Polar |
3z2-r2 | 3.185 |
x2-y2 | 4.411 |
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 |
0.523 |
0.000 |
0.000 |
y |
0.000 |
4.166 |
0.000 |
z |
0.000 |
0.000 |
2.415 |
<r2> (average value of r
2) Å
2
<r2> |
52.255 |
(<r2>)1/2 |
7.229 |