Vibrational Frequencies calculated at PBEPBE/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' |
1679 |
1655 |
232.88 |
|
|
|
2 |
A' |
1054 |
1039 |
80.86 |
|
|
|
3 |
A' |
772 |
761 |
60.89 |
|
|
|
4 |
A' |
303 |
299 |
101.87 |
|
|
|
5 |
A' |
160 |
158 |
16.05 |
|
|
|
6 |
A" |
489 |
482 |
1.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2228.8 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 2196.9 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 PBEPBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.037 |
|
|
|
2 |
O |
-0.185 |
|
|
|
3 |
N |
0.406 |
|
|
|
4 |
O |
-0.184 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.885 |
0.612 |
0.000 |
1.076 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.604 |
1.308 |
0.000 |
y |
1.308 |
-28.125 |
0.000 |
z |
0.000 |
0.000 |
-27.527 |
|
Traceless |
| x | y | z |
x |
-0.778 |
1.308 |
0.000 |
y |
1.308 |
-0.059 |
0.000 |
z |
0.000 |
0.000 |
0.837 |
|
Polar |
3z2-r2 | 1.674 |
x2-y2 | -0.479 |
xy | 1.308 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.872 |
1.274 |
0.000 |
y |
1.274 |
3.906 |
0.000 |
z |
0.000 |
0.000 |
1.883 |
<r2> (average value of r
2) Å
2
<r2> |
95.531 |
(<r2>)1/2 |
9.774 |