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' |
1513 |
1437 |
183.81 |
|
|
|
| 2 |
A' |
835 |
793 |
8.69 |
|
|
|
| 3 |
A' |
670 |
636 |
47.66 |
|
|
|
| 4 |
A' |
588 |
558 |
51.96 |
|
|
|
| 5 |
A' |
234 |
222 |
0.07 |
|
|
|
| 6 |
A" |
354 |
336 |
1.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2096.2 cm
-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 1990.6 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 |
0.137 |
|
|
|
| 2 |
O |
-0.287 |
|
|
|
| 3 |
N |
0.365 |
|
|
|
| 4 |
O |
-0.215 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.171 |
-0.475 |
0.000 |
0.505 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-27.074 |
1.204 |
0.000 |
| y |
1.204 |
-29.664 |
0.000 |
| z |
0.000 |
0.000 |
-27.359 |
|
| Traceless |
| | x | y | z |
| x |
1.437 |
1.204 |
0.000 |
| y |
1.204 |
-2.447 |
0.000 |
| z |
0.000 |
0.000 |
1.010 |
|
| Polar |
| 3z2-r2 | 2.020 |
| x2-y2 | 2.590 |
| xy | 1.204 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.753 |
0.096 |
0.000 |
| y |
0.096 |
3.146 |
0.000 |
| z |
0.000 |
0.000 |
1.403 |
<r2> (average value of r
2) Å
2
| <r2> |
88.924 |
| (<r2>)1/2 |
9.430 |