Vibrational Frequencies calculated at HF/6-31G(2df,p)
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' |
4142 |
3751 |
116.62 |
53.66 |
0.26 |
0.41 |
2 |
A' |
1402 |
1270 |
47.64 |
1.36 |
0.69 |
0.82 |
3 |
A' |
857 |
776 |
6.43 |
27.26 |
0.28 |
0.44 |
Unscaled Zero Point Vibrational Energy (zpe) 3200.4 cm
-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 2898.0 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 HF/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.504 |
|
|
|
2 |
H |
0.374 |
|
|
|
3 |
Cl |
0.130 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.608 |
0.359 |
0.000 |
1.648 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.840 |
-2.596 |
0.000 |
y |
-2.596 |
-16.188 |
0.000 |
z |
0.000 |
0.000 |
-18.986 |
|
Traceless |
| x | y | z |
x |
0.747 |
-2.596 |
0.000 |
y |
-2.596 |
1.724 |
0.000 |
z |
0.000 |
0.000 |
-2.472 |
|
Polar |
3z2-r2 | -4.943 |
x2-y2 | -0.652 |
xy | -2.596 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.995 |
-0.195 |
0.000 |
y |
-0.195 |
3.370 |
0.000 |
z |
0.000 |
0.000 |
1.770 |
<r2> (average value of r
2) Å
2
<r2> |
28.323 |
(<r2>)1/2 |
5.322 |