Vibrational Frequencies calculated at B2PLYP=FULLultrafine/cc-pVTZ
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' |
1741 |
1663 |
262.13 |
10.06 |
0.15 |
0.27 |
2 |
A' |
862 |
823 |
8.14 |
2.72 |
0.17 |
0.28 |
3 |
A' |
659 |
630 |
27.34 |
11.11 |
0.23 |
0.37 |
4 |
A' |
365 |
349 |
151.91 |
4.65 |
0.75 |
0.86 |
5 |
A' |
241 |
231 |
0.21 |
6.72 |
0.40 |
0.57 |
6 |
A" |
377 |
360 |
1.25 |
0.16 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2122.8 cm
-1
Scaled (by 0.9554) Zero Point Vibrational Energy (zpe) 2028.2 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 B2PLYP=FULLultrafine/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.064 |
|
|
|
2 |
O |
-0.182 |
|
|
|
3 |
N |
0.173 |
|
|
|
4 |
O |
-0.055 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.091 |
-0.491 |
0.000 |
0.499 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.212 |
1.083 |
0.001 |
y |
1.083 |
-29.342 |
-0.000 |
z |
0.001 |
-0.000 |
-27.708 |
|
Traceless |
| x | y | z |
x |
1.314 |
1.083 |
0.001 |
y |
1.083 |
-1.882 |
-0.000 |
z |
0.001 |
-0.000 |
0.568 |
|
Polar |
3z2-r2 | 1.137 |
x2-y2 | 2.131 |
xy | 1.083 |
xz | 0.001 |
yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.698 |
0.038 |
-0.000 |
y |
0.038 |
3.956 |
0.000 |
z |
-0.000 |
0.000 |
2.387 |
<r2> (average value of r
2) Å
2
<r2> |
87.114 |
(<r2>)1/2 |
9.333 |