Vibrational Frequencies calculated at BLYP/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' |
1668 |
1656 |
434.73 |
9.64 |
0.24 |
0.38 |
2 |
A' |
549 |
545 |
63.20 |
4.88 |
0.38 |
0.56 |
3 |
A' |
312 |
310 |
22.62 |
14.38 |
0.42 |
0.59 |
Unscaled Zero Point Vibrational Energy (zpe) 1264.8 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 1255.2 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 BLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.117 |
|
|
|
2 |
N |
0.175 |
|
|
|
3 |
O |
-0.059 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.856 |
1.731 |
0.000 |
1.931 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.430 |
0.063 |
0.000 |
y |
0.063 |
-22.778 |
0.000 |
z |
0.000 |
0.000 |
-22.413 |
|
Traceless |
| x | y | z |
x |
-1.835 |
0.063 |
0.000 |
y |
0.063 |
0.644 |
0.000 |
z |
0.000 |
0.000 |
1.191 |
|
Polar |
3z2-r2 | 2.381 |
x2-y2 | -1.652 |
xy | 0.063 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.068 |
2.304 |
0.000 |
y |
2.304 |
6.001 |
0.000 |
z |
0.000 |
0.000 |
1.170 |
<r2> (average value of r
2) Å
2
<r2> |
67.735 |
(<r2>)1/2 |
8.230 |