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 |
Ag |
276 |
249 |
0.00 |
|
|
|
2 |
Ag |
140 |
126 |
0.00 |
|
|
|
3 |
B1u |
281 |
253 |
95.78 |
|
|
|
4 |
B2u |
242 |
218 |
116.13 |
|
|
|
5 |
B3g |
243 |
218 |
0.00 |
|
|
|
6 |
B3u |
101 |
91 |
98.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 641.3 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 577.1 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 |
Na |
0.691 |
|
|
|
2 |
Cl |
-0.691 |
|
|
|
3 |
Cl |
-0.691 |
|
|
|
4 |
Na |
0.691 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.254 |
0.000 |
0.000 |
y |
0.000 |
-3.421 |
0.000 |
z |
0.000 |
0.000 |
-60.448 |
|
Traceless |
| x | y | z |
x |
1.680 |
0.000 |
0.000 |
y |
0.000 |
41.930 |
0.000 |
z |
0.000 |
0.000 |
-43.611 |
|
Polar |
3z2-r2 | -87.221 |
x2-y2 | -26.833 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.269 |
0.000 |
0.000 |
y |
0.000 |
4.327 |
0.000 |
z |
0.000 |
0.000 |
2.944 |
<r2> (average value of r
2) Å
2
<r2> |
79.404 |
(<r2>)1/2 |
8.911 |