Vibrational Frequencies calculated at B97D3/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 |
1097 |
1081 |
106.83 |
|
|
|
2 |
A |
523 |
516 |
18.94 |
|
|
|
3 |
A |
262 |
259 |
15.04 |
|
|
|
4 |
A |
110 |
108 |
0.37 |
|
|
|
5 |
B |
534 |
527 |
69.38 |
|
|
|
6 |
B |
350 |
345 |
96.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1438.2 cm
-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 1418.1 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 B97D3/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
0.025 |
|
|
|
2 |
O |
0.025 |
|
|
|
3 |
Cl |
-0.025 |
|
|
|
4 |
Cl |
-0.025 |
|
|
|
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 |
0.429 |
0.429 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.385 |
-0.526 |
0.000 |
y |
-0.526 |
-35.263 |
0.000 |
z |
0.000 |
0.000 |
-33.910 |
|
Traceless |
| x | y | z |
x |
-0.798 |
-0.526 |
0.000 |
y |
-0.526 |
-0.615 |
0.000 |
z |
0.000 |
0.000 |
1.413 |
|
Polar |
3z2-r2 | 2.827 |
x2-y2 | -0.122 |
xy | -0.526 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.695 |
-1.477 |
0.000 |
y |
-1.477 |
12.493 |
0.000 |
z |
0.000 |
0.000 |
5.109 |
<r2> (average value of r
2) Å
2
<r2> |
162.957 |
(<r2>)1/2 |
12.765 |