Vibrational Frequencies calculated at M06-2X/aug-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 |
977 |
977 |
7.59 |
160.25 |
0.24 |
0.39 |
2 |
A1 |
441 |
441 |
17.59 |
2.93 |
0.68 |
0.81 |
3 |
B2 |
1109 |
1109 |
80.79 |
16.65 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1263.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1263.2 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 M06-2X/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
1.296 |
|
|
|
2 |
O |
-0.648 |
|
|
|
3 |
O |
-0.648 |
|
|
|
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 |
2.128 |
2.128 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.000 |
0.000 |
0.000 |
y |
0.000 |
-26.802 |
0.000 |
z |
0.000 |
0.000 |
-22.414 |
|
Traceless |
| x | y | z |
x |
2.607 |
0.000 |
0.000 |
y |
0.000 |
-4.594 |
0.000 |
z |
0.000 |
0.000 |
1.987 |
|
Polar |
3z2-r2 | 3.973 |
x2-y2 | 4.801 |
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 |
2.463 |
0.000 |
0.000 |
y |
0.000 |
6.496 |
0.000 |
z |
0.000 |
0.000 |
3.116 |
<r2> (average value of r
2) Å
2
<r2> |
46.373 |
(<r2>)1/2 |
6.810 |