Vibrational Frequencies calculated at HF/SDD
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' |
1911 |
1720 |
974.61 |
14.25 |
0.42 |
0.59 |
2 |
A' |
638 |
574 |
181.89 |
18.41 |
0.34 |
0.51 |
3 |
A' |
374 |
336 |
114.49 |
46.69 |
0.39 |
0.56 |
Unscaled Zero Point Vibrational Energy (zpe) 1461.0 cm
-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 1315.5 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/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.138 |
|
|
|
2 |
N |
0.184 |
|
|
|
3 |
O |
-0.046 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.567 |
1.602 |
0.000 |
1.700 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.256 |
-0.456 |
0.000 |
y |
-0.456 |
-23.750 |
0.000 |
z |
0.000 |
0.000 |
-22.589 |
|
Traceless |
| x | y | z |
x |
-2.086 |
-0.456 |
0.000 |
y |
-0.456 |
0.173 |
0.000 |
z |
0.000 |
0.000 |
1.913 |
|
Polar |
3z2-r2 | 3.827 |
x2-y2 | -1.506 |
xy | -0.456 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.951 |
2.334 |
0.000 |
y |
2.334 |
6.001 |
0.000 |
z |
0.000 |
0.000 |
0.917 |
<r2> (average value of r
2) Å
2
<r2> |
61.839 |
(<r2>)1/2 |
7.864 |