Vibrational Frequencies calculated at BLYP/3-21G*
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' |
1471 |
1462 |
329.92 |
7.38 |
0.22 |
0.36 |
2 |
A' |
563 |
559 |
74.38 |
4.22 |
0.34 |
0.51 |
3 |
A' |
315 |
313 |
28.33 |
12.30 |
0.40 |
0.57 |
Unscaled Zero Point Vibrational Energy (zpe) 1174.4 cm
-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 1166.7 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.155 |
|
|
|
2 |
N |
0.279 |
|
|
|
3 |
O |
-0.124 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.837 |
1.709 |
0.000 |
1.903 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.040 |
0.180 |
0.000 |
y |
0.180 |
-22.363 |
0.000 |
z |
0.000 |
0.000 |
-22.230 |
|
Traceless |
| x | y | z |
x |
-1.743 |
0.180 |
0.000 |
y |
0.180 |
0.772 |
0.000 |
z |
0.000 |
0.000 |
0.971 |
|
Polar |
3z2-r2 | 1.942 |
x2-y2 | -1.676 |
xy | 0.180 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.086 |
2.058 |
0.000 |
y |
2.058 |
5.364 |
0.000 |
z |
0.000 |
0.000 |
1.301 |
<r2> (average value of r
2) Å
2
<r2> |
65.784 |
(<r2>)1/2 |
8.111 |