Vibrational Frequencies calculated at mPW1PW91/6-31G**
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 |
266 |
253 |
0.00 |
|
|
|
2 |
Ag |
134 |
127 |
0.00 |
|
|
|
3 |
B1u |
284 |
270 |
94.03 |
|
|
|
4 |
B2u |
231 |
220 |
98.04 |
|
|
|
5 |
B3g |
237 |
226 |
0.00 |
|
|
|
6 |
B3u |
93 |
88 |
69.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 622.0 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 591.9 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 mPW1PW91/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Na |
0.580 |
|
|
|
2 |
Cl |
-0.580 |
|
|
|
3 |
Cl |
-0.580 |
|
|
|
4 |
Na |
0.580 |
|
|
|
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 |
-37.970 |
0.000 |
0.000 |
y |
0.000 |
-15.037 |
0.000 |
z |
0.000 |
0.000 |
-62.741 |
|
Traceless |
| x | y | z |
x |
0.919 |
0.000 |
0.000 |
y |
0.000 |
35.319 |
0.000 |
z |
0.000 |
0.000 |
-36.238 |
|
Polar |
3z2-r2 | -72.476 |
x2-y2 | -22.933 |
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 |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
214.056 |
(<r2>)1/2 |
14.631 |