Vibrational Frequencies calculated at mPW1PW91/6-31+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' |
3837 |
3652 |
86.15 |
57.22 |
0.23 |
0.37 |
2 |
A' |
1267 |
1206 |
41.17 |
4.22 |
0.61 |
0.76 |
3 |
A' |
763 |
726 |
4.78 |
20.71 |
0.27 |
0.43 |
Unscaled Zero Point Vibrational Energy (zpe) 2933.2 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 2791.8 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 mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.479 |
|
|
|
2 |
H |
0.377 |
|
|
|
3 |
Cl |
0.102 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.773 |
0.200 |
0.000 |
1.784 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.010 |
-2.784 |
0.000 |
y |
-2.784 |
-16.771 |
0.000 |
z |
0.000 |
0.000 |
-19.366 |
|
Traceless |
| x | y | z |
x |
1.058 |
-2.784 |
0.000 |
y |
-2.784 |
1.417 |
0.000 |
z |
0.000 |
0.000 |
-2.475 |
|
Polar |
3z2-r2 | -4.951 |
x2-y2 | -0.239 |
xy | -2.784 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.926 |
-0.140 |
0.000 |
y |
-0.140 |
3.520 |
0.000 |
z |
0.000 |
0.000 |
1.766 |
<r2> (average value of r
2) Å
2
<r2> |
29.514 |
(<r2>)1/2 |
5.433 |