Vibrational Frequencies calculated at HF/LANL2DZ
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' |
1588 |
1429 |
592.07 |
|
|
|
2 |
A' |
1342 |
1208 |
320.15 |
|
|
|
3 |
A' |
981 |
883 |
196.43 |
|
|
|
4 |
A' |
848 |
763 |
68.06 |
|
|
|
5 |
A' |
701 |
631 |
8.47 |
|
|
|
6 |
A' |
481 |
432 |
3.65 |
|
|
|
7 |
A' |
270 |
243 |
1.31 |
|
|
|
8 |
A" |
759 |
683 |
28.03 |
|
|
|
9 |
A" |
94 |
85 |
1.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3532.0 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 3178.4 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 HF/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.335 |
|
|
|
2 |
O |
-0.388 |
|
|
|
3 |
N |
0.528 |
|
|
|
4 |
O |
-0.253 |
|
|
|
5 |
O |
-0.222 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.536 |
0.302 |
0.000 |
2.554 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.263 |
-0.424 |
0.000 |
y |
-0.424 |
-38.099 |
0.000 |
z |
0.000 |
0.000 |
-32.295 |
|
Traceless |
| x | y | z |
x |
0.934 |
-0.424 |
0.000 |
y |
-0.424 |
-4.821 |
0.000 |
z |
0.000 |
0.000 |
3.886 |
|
Polar |
3z2-r2 | 7.772 |
x2-y2 | 3.837 |
xy | -0.424 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.766 |
0.777 |
0.000 |
y |
0.777 |
3.785 |
0.000 |
z |
0.000 |
0.000 |
1.047 |
<r2> (average value of r
2) Å
2
<r2> |
108.537 |
(<r2>)1/2 |
10.418 |