Vibrational Frequencies calculated at B3PW91/6-31G
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' |
1596 |
1529 |
274.80 |
|
|
|
2 |
A' |
845 |
810 |
17.60 |
|
|
|
3 |
A' |
707 |
677 |
31.97 |
|
|
|
4 |
A' |
398 |
381 |
78.63 |
|
|
|
5 |
A' |
179 |
171 |
3.80 |
|
|
|
6 |
A" |
443 |
424 |
1.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2084.2 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 1996.1 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 B3PW91/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.073 |
|
|
|
2 |
O |
-0.266 |
|
|
|
3 |
N |
0.391 |
|
|
|
4 |
O |
-0.198 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.281 |
0.016 |
0.000 |
0.282 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.179 |
1.673 |
0.000 |
y |
1.673 |
-29.720 |
0.000 |
z |
0.000 |
0.000 |
-27.698 |
|
Traceless |
| x | y | z |
x |
-0.470 |
1.673 |
0.000 |
y |
1.673 |
-1.281 |
0.000 |
z |
0.000 |
0.000 |
1.751 |
|
Polar |
3z2-r2 | 3.503 |
x2-y2 | 0.541 |
xy | 1.673 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.651 |
1.176 |
0.000 |
y |
1.176 |
3.568 |
0.000 |
z |
0.000 |
0.000 |
1.291 |
<r2> (average value of r
2) Å
2
<r2> |
97.295 |
(<r2>)1/2 |
9.864 |