Vibrational Frequencies calculated at mPW1PW91/6-311G**
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 |
748 |
716 |
0.00 |
8.72 |
0.37 |
0.54 |
2 |
Ag |
365 |
349 |
0.00 |
32.88 |
0.17 |
0.29 |
3 |
B1u |
572 |
547 |
132.35 |
0.00 |
0.00 |
0.00 |
4 |
B2u |
255 |
244 |
97.62 |
0.00 |
0.00 |
0.00 |
5 |
B3g |
497 |
476 |
0.00 |
6.75 |
0.75 |
0.86 |
6 |
B3u |
55 |
53 |
116.02 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1245.7 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 1191.8 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 mPW1PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Na |
0.636 |
|
|
|
2 |
Na |
0.636 |
|
|
|
3 |
O |
-0.636 |
|
|
|
4 |
O |
-0.636 |
|
|
|
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 |
-22.316 |
0.000 |
0.000 |
y |
0.000 |
-27.281 |
0.000 |
z |
0.000 |
0.000 |
9.356 |
|
Traceless |
| x | y | z |
x |
-13.353 |
0.000 |
0.000 |
y |
0.000 |
-20.802 |
0.000 |
z |
0.000 |
0.000 |
34.155 |
|
Polar |
3z2-r2 | 68.310 |
x2-y2 | 4.965 |
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 |
2.998 |
0.000 |
0.000 |
y |
0.000 |
4.673 |
0.000 |
z |
0.000 |
0.000 |
6.512 |
<r2> (average value of r
2) Å
2
<r2> |
99.107 |
(<r2>)1/2 |
9.955 |