Vibrational Frequencies calculated at B3LYP/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' |
1783 |
1716 |
538.11 |
8.59 |
0.25 |
0.40 |
2 |
A' |
585 |
563 |
94.65 |
5.02 |
0.40 |
0.58 |
3 |
A' |
340 |
327 |
38.43 |
15.79 |
0.42 |
0.59 |
Unscaled Zero Point Vibrational Energy (zpe) 1353.8 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 1302.4 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.118 |
|
|
|
2 |
N |
0.189 |
|
|
|
3 |
O |
-0.071 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.858 |
1.831 |
0.000 |
2.022 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.580 |
-0.034 |
0.000 |
y |
-0.034 |
-22.985 |
0.000 |
z |
0.000 |
0.000 |
-22.488 |
|
Traceless |
| x | y | z |
x |
-1.844 |
-0.034 |
0.000 |
y |
-0.034 |
0.549 |
0.000 |
z |
0.000 |
0.000 |
1.295 |
|
Polar |
3z2-r2 | 2.589 |
x2-y2 | -1.595 |
xy | -0.034 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.993 |
2.213 |
0.000 |
y |
2.213 |
5.795 |
0.000 |
z |
0.000 |
0.000 |
1.147 |
<r2> (average value of r
2) Å
2
<r2> |
65.347 |
(<r2>)1/2 |
8.084 |