Vibrational Frequencies calculated at HF/TZVP
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' |
2109 |
1917 |
1200.20 |
10.15 |
0.42 |
0.59 |
2 |
A' |
674 |
612 |
206.08 |
7.35 |
0.37 |
0.54 |
3 |
A' |
319 |
290 |
278.81 |
47.55 |
0.38 |
0.55 |
Unscaled Zero Point Vibrational Energy (zpe) 1551.1 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 1409.3 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 HF/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.276 |
|
|
|
2 |
N |
0.255 |
|
|
|
3 |
O |
0.020 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.902 |
2.056 |
0.000 |
2.245 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.305 |
0.002 |
0.000 |
y |
0.002 |
-23.076 |
0.000 |
z |
0.000 |
0.000 |
-22.571 |
|
Traceless |
| x | y | z |
x |
-1.481 |
0.002 |
0.000 |
y |
0.002 |
0.362 |
0.000 |
z |
0.000 |
0.000 |
1.119 |
|
Polar |
3z2-r2 | 2.239 |
x2-y2 | -1.229 |
xy | 0.002 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.200 |
2.026 |
0.000 |
y |
2.026 |
6.051 |
0.000 |
z |
0.000 |
0.000 |
1.623 |
<r2> (average value of r
2) Å
2
<r2> |
58.674 |
(<r2>)1/2 |
7.660 |