Vibrational Frequencies calculated at mPW1PW91/3-21G*
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 |
3440 |
3266 |
19.93 |
|
|
|
2 |
A |
1187 |
1128 |
54.64 |
|
|
|
3 |
A |
905 |
859 |
35.41 |
|
|
|
4 |
A |
605 |
575 |
48.45 |
|
|
|
5 |
A |
418 |
397 |
159.84 |
|
|
|
6 |
A |
301 |
285 |
5.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3427.8 cm
-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 3255.0 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 mPW1PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.634 |
|
|
|
2 |
O |
-0.539 |
|
|
|
3 |
O |
-0.473 |
|
|
|
4 |
H |
0.378 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.781 |
-0.942 |
1.817 |
2.714 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.204 |
2.845 |
2.885 |
y |
2.845 |
-21.697 |
1.300 |
z |
2.885 |
1.300 |
-22.016 |
|
Traceless |
| x | y | z |
x |
-3.348 |
2.845 |
2.885 |
y |
2.845 |
1.913 |
1.300 |
z |
2.885 |
1.300 |
1.435 |
|
Polar |
3z2-r2 | 2.870 |
x2-y2 | -3.507 |
xy | 2.845 |
xz | 2.885 |
yz | 1.300 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.708 |
0.026 |
0.214 |
y |
0.026 |
2.034 |
0.199 |
z |
0.214 |
0.199 |
1.484 |
<r2> (average value of r
2) Å
2
<r2> |
56.272 |
(<r2>)1/2 |
7.501 |