Vibrational Frequencies calculated at B3LYP/Def2TZVPP
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' |
1914 |
1842 |
638.50 |
10.73 |
0.24 |
0.38 |
2 |
A' |
613 |
590 |
106.11 |
2.81 |
0.40 |
0.57 |
3 |
A' |
337 |
324 |
81.15 |
16.42 |
0.34 |
0.51 |
Unscaled Zero Point Vibrational Energy (zpe) 1431.8 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 1378.3 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 B3LYP/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.216 |
|
|
|
2 |
N |
0.207 |
|
|
|
3 |
O |
0.009 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.923 |
1.725 |
0.000 |
1.956 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.839 |
0.340 |
0.000 |
y |
0.340 |
-22.581 |
0.000 |
z |
0.000 |
0.000 |
-22.524 |
|
Traceless |
| x | y | z |
x |
-1.286 |
0.340 |
0.000 |
y |
0.340 |
0.600 |
0.000 |
z |
0.000 |
0.000 |
0.686 |
|
Polar |
3z2-r2 | 1.372 |
x2-y2 | -1.258 |
xy | 0.340 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.720 |
1.921 |
0.000 |
y |
1.921 |
6.265 |
0.000 |
z |
0.000 |
0.000 |
2.246 |
<r2> (average value of r
2) Å
2
<r2> |
61.361 |
(<r2>)1/2 |
7.833 |