Vibrational Frequencies calculated at B3LYP/CEP-31G*
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 |
247 |
238 |
0.00 |
|
|
|
2 |
Ag |
133 |
128 |
0.00 |
|
|
|
3 |
B1u |
263 |
254 |
104.90 |
|
|
|
4 |
B2u |
211 |
204 |
110.05 |
|
|
|
5 |
B3g |
215 |
208 |
0.00 |
|
|
|
6 |
B3u |
94 |
90 |
75.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 580.9 cm
-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 561.0 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 B3LYP/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Na |
0.600 |
|
|
|
2 |
Cl |
-0.600 |
|
|
|
3 |
Cl |
-0.600 |
|
|
|
4 |
Na |
0.600 |
|
|
|
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 |
-31.993 |
0.000 |
0.000 |
y |
0.000 |
-5.440 |
0.000 |
z |
0.000 |
0.000 |
-58.507 |
|
Traceless |
| x | y | z |
x |
-0.020 |
0.000 |
0.000 |
y |
0.000 |
39.810 |
0.000 |
z |
0.000 |
0.000 |
-39.790 |
|
Polar |
3z2-r2 | -79.580 |
x2-y2 | -26.553 |
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 |
5.490 |
0.000 |
0.000 |
y |
0.000 |
7.472 |
0.000 |
z |
0.000 |
0.000 |
6.705 |
<r2> (average value of r
2) Å
2
<r2> |
81.696 |
(<r2>)1/2 |
9.039 |