Vibrational Frequencies calculated at BLYP/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 |
650 |
645 |
0.00 |
34.23 |
0.45 |
0.62 |
2 |
Ag |
345 |
342 |
0.00 |
115.90 |
0.13 |
0.24 |
3 |
B1u |
547 |
543 |
103.00 |
0.00 |
0.00 |
0.00 |
4 |
B2u |
258 |
256 |
78.83 |
0.00 |
0.00 |
0.00 |
5 |
B3g |
473 |
469 |
0.00 |
19.59 |
0.75 |
0.86 |
6 |
B3u |
5i |
5i |
87.28 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1133.9 cm
-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 1124.7 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 BLYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Na |
0.511 |
|
|
|
2 |
Na |
0.511 |
|
|
|
3 |
O |
-0.511 |
|
|
|
4 |
O |
-0.511 |
|
|
|
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 |
-23.565 |
0.000 |
0.000 |
y |
0.000 |
-27.870 |
0.000 |
z |
0.000 |
0.000 |
6.481 |
|
Traceless |
| x | y | z |
x |
-12.870 |
0.000 |
0.000 |
y |
0.000 |
-19.328 |
0.000 |
z |
0.000 |
0.000 |
32.198 |
|
Polar |
3z2-r2 | 64.396 |
x2-y2 | 4.305 |
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 |
4.863 |
0.000 |
0.000 |
y |
0.000 |
5.510 |
0.000 |
z |
0.000 |
0.000 |
11.394 |
<r2> (average value of r
2) Å
2
<r2> |
100.895 |
(<r2>)1/2 |
10.045 |