Vibrational Frequencies calculated at B97D3/6-31+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 |
A1 |
851 |
836 |
7.22 |
47.26 |
0.21 |
0.34 |
2 |
A1 |
392 |
385 |
16.90 |
6.17 |
0.69 |
0.81 |
3 |
B2 |
966 |
950 |
86.68 |
11.52 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1104.5 cm
-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 1085.5 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 B97D3/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.750 |
|
|
|
2 |
O |
-0.375 |
|
|
|
3 |
O |
-0.375 |
|
|
|
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 |
2.089 |
2.089 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.941 |
0.000 |
0.000 |
y |
0.000 |
-27.057 |
0.000 |
z |
0.000 |
0.000 |
-22.356 |
|
Traceless |
| x | y | z |
x |
2.765 |
0.000 |
0.000 |
y |
0.000 |
-4.908 |
0.000 |
z |
0.000 |
0.000 |
2.143 |
|
Polar |
3z2-r2 | 4.286 |
x2-y2 | 5.116 |
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 |
2.033 |
0.000 |
0.000 |
y |
0.000 |
6.336 |
0.000 |
z |
0.000 |
0.000 |
2.742 |
<r2> (average value of r
2) Å
2
<r2> |
48.076 |
(<r2>)1/2 |
6.934 |