Vibrational Frequencies calculated at M06-2X/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 |
A' |
3844 |
3660 |
102.58 |
60.41 |
0.22 |
0.37 |
2 |
A' |
1268 |
1207 |
42.32 |
3.85 |
0.63 |
0.77 |
3 |
A' |
790 |
752 |
5.87 |
22.45 |
0.28 |
0.43 |
Unscaled Zero Point Vibrational Energy (zpe) 2950.7 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 2809.7 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.504 |
|
|
|
2 |
H |
0.387 |
|
|
|
3 |
Cl |
0.118 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.792 |
0.186 |
0.000 |
1.801 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.051 |
-2.827 |
0.000 |
y |
-2.827 |
-16.851 |
0.000 |
z |
0.000 |
0.000 |
-19.402 |
|
Traceless |
| x | y | z |
x |
1.075 |
-2.827 |
0.000 |
y |
-2.827 |
1.376 |
0.000 |
z |
0.000 |
0.000 |
-2.451 |
|
Polar |
3z2-r2 | -4.901 |
x2-y2 | -0.200 |
xy | -2.827 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.924 |
-0.151 |
0.000 |
y |
-0.151 |
3.501 |
0.000 |
z |
0.000 |
0.000 |
1.750 |
<r2> (average value of r
2) Å
2
<r2> |
29.413 |
(<r2>)1/2 |
5.423 |