Vibrational Frequencies calculated at M06-2X/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' |
3851 |
3678 |
101.32 |
54.61 |
0.25 |
0.41 |
2 |
A' |
1282 |
1224 |
45.49 |
2.43 |
0.65 |
0.79 |
3 |
A' |
807 |
771 |
9.09 |
17.38 |
0.25 |
0.40 |
Unscaled Zero Point Vibrational Energy (zpe) 2969.8 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 2836.5 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 M06-2X/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.325 |
|
|
|
2 |
H |
0.263 |
|
|
|
3 |
Cl |
0.062 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.593 |
0.266 |
0.000 |
1.615 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.920 |
-2.555 |
0.000 |
y |
-2.555 |
-16.486 |
0.000 |
z |
0.000 |
0.000 |
-19.101 |
|
Traceless |
| x | y | z |
x |
0.873 |
-2.555 |
0.000 |
y |
-2.555 |
1.524 |
0.000 |
z |
0.000 |
0.000 |
-2.398 |
|
Polar |
3z2-r2 | -4.796 |
x2-y2 | -0.434 |
xy | -2.555 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.068 |
-0.195 |
0.000 |
y |
-0.195 |
3.533 |
0.000 |
z |
0.000 |
0.000 |
1.731 |
<r2> (average value of r
2) Å
2
<r2> |
28.935 |
(<r2>)1/2 |
5.379 |