Vibrational Frequencies calculated at B3PW91/3-21G*
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' |
1490 |
1430 |
181.94 |
|
|
|
2 |
A' |
819 |
786 |
5.96 |
|
|
|
3 |
A' |
659 |
632 |
45.94 |
|
|
|
4 |
A' |
564 |
541 |
43.68 |
|
|
|
5 |
A' |
224 |
215 |
0.11 |
|
|
|
6 |
A" |
355 |
341 |
1.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2055.4 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1972.0 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 B3PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.131 |
|
|
|
2 |
O |
-0.274 |
|
|
|
3 |
N |
0.353 |
|
|
|
4 |
O |
-0.209 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.170 |
-0.460 |
0.000 |
0.490 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.062 |
1.177 |
0.000 |
y |
1.177 |
-29.589 |
0.000 |
z |
0.000 |
0.000 |
-27.355 |
|
Traceless |
| x | y | z |
x |
1.411 |
1.177 |
0.000 |
y |
1.177 |
-2.381 |
0.000 |
z |
0.000 |
0.000 |
0.970 |
|
Polar |
3z2-r2 | 1.941 |
x2-y2 | 2.528 |
xy | 1.177 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.877 |
0.093 |
0.000 |
y |
0.093 |
3.166 |
0.000 |
z |
0.000 |
0.000 |
1.404 |
<r2> (average value of r
2) Å
2
<r2> |
89.759 |
(<r2>)1/2 |
9.474 |