Vibrational Frequencies calculated at mPW1PW91/6-311G*
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' |
3797 |
3624 |
52.76 |
57.43 |
0.32 |
0.48 |
2 |
A' |
1320 |
1260 |
44.68 |
5.03 |
0.74 |
0.85 |
3 |
A' |
738 |
705 |
2.13 |
19.65 |
0.30 |
0.47 |
Unscaled Zero Point Vibrational Energy (zpe) 2927.9 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 2794.4 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 mPW1PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.570 |
|
|
|
2 |
H |
0.438 |
|
|
|
3 |
Cl |
0.132 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.902 |
0.243 |
0.000 |
1.918 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.125 |
-2.802 |
0.000 |
y |
-2.802 |
-16.517 |
0.000 |
z |
0.000 |
0.000 |
-19.363 |
|
Traceless |
| x | y | z |
x |
0.815 |
-2.802 |
0.000 |
y |
-2.802 |
1.727 |
0.000 |
z |
0.000 |
0.000 |
-2.542 |
|
Polar |
3z2-r2 | -5.084 |
x2-y2 | -0.608 |
xy | -2.802 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.460 |
-0.228 |
0.000 |
y |
-0.228 |
3.219 |
0.000 |
z |
0.000 |
0.000 |
1.055 |
<r2> (average value of r
2) Å
2
<r2> |
29.660 |
(<r2>)1/2 |
5.446 |