Vibrational Frequencies calculated at B3LYPultrafine/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' |
1832 |
1755 |
300.36 |
|
|
|
2 |
A' |
1359 |
1302 |
267.96 |
|
|
|
3 |
A' |
820 |
786 |
153.99 |
|
|
|
4 |
A' |
786 |
753 |
35.34 |
|
|
|
5 |
A' |
573 |
549 |
44.20 |
|
|
|
6 |
A' |
443 |
424 |
11.32 |
|
|
|
7 |
A' |
249 |
239 |
0.13 |
|
|
|
8 |
A" |
718 |
688 |
14.10 |
|
|
|
9 |
A" |
135 |
129 |
0.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3456.9 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 3311.7 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 B3LYPultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.233 |
|
|
|
2 |
O |
-0.367 |
|
|
|
3 |
N |
0.739 |
|
|
|
4 |
O |
-0.308 |
|
|
|
5 |
O |
-0.297 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.014 |
-0.102 |
0.000 |
1.019 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.546 |
-0.293 |
0.000 |
y |
-0.293 |
-35.372 |
0.000 |
z |
0.000 |
0.000 |
-32.315 |
|
Traceless |
| x | y | z |
x |
1.298 |
-0.293 |
0.000 |
y |
-0.293 |
-2.942 |
0.000 |
z |
0.000 |
0.000 |
1.644 |
|
Polar |
3z2-r2 | 3.288 |
x2-y2 | 2.826 |
xy | -0.293 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.544 |
-0.128 |
0.000 |
y |
-0.128 |
4.151 |
0.000 |
z |
0.000 |
0.000 |
2.073 |
<r2> (average value of r
2) Å
2
<r2> |
134.303 |
(<r2>)1/2 |
11.589 |