Vibrational Frequencies calculated at HF/cc-pVTZ
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 |
1095 |
996 |
6.15 |
|
|
|
2 |
A |
838 |
763 |
0.06 |
|
|
|
3 |
A |
394 |
358 |
1.39 |
|
|
|
4 |
A |
118 |
107 |
0.41 |
|
|
|
5 |
B |
845 |
769 |
0.42 |
|
|
|
6 |
B |
523 |
476 |
0.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1905.7 cm
-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 1734.3 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.128 |
|
|
|
2 |
O |
-0.128 |
|
|
|
3 |
Cl |
0.128 |
|
|
|
4 |
Cl |
0.128 |
|
|
|
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 |
-0.926 |
0.926 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.483 |
-1.455 |
0.000 |
y |
-1.455 |
-32.565 |
0.000 |
z |
0.000 |
0.000 |
-35.000 |
|
Traceless |
| x | y | z |
x |
-1.700 |
-1.455 |
0.000 |
y |
-1.455 |
2.676 |
0.000 |
z |
0.000 |
0.000 |
-0.976 |
|
Polar |
3z2-r2 | -1.952 |
x2-y2 | -2.917 |
xy | -1.455 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.449 |
-0.807 |
0.000 |
y |
-0.807 |
7.109 |
0.000 |
z |
0.000 |
0.000 |
4.110 |
<r2> (average value of r
2) Å
2
<r2> |
136.374 |
(<r2>)1/2 |
11.678 |