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 |
A1 |
938 |
931 |
0.08 |
300.28 |
0.38 |
0.55 |
2 |
A1 |
413 |
410 |
25.38 |
141.20 |
0.17 |
0.30 |
3 |
B2 |
337 |
335 |
0.00 |
143.27 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 844.1 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 837.6 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 |
0.655 |
|
|
|
2 |
O |
-0.327 |
|
|
|
3 |
O |
-0.327 |
|
|
|
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 |
7.767 |
7.767 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.688 |
0.000 |
0.000 |
y |
0.000 |
-18.874 |
0.000 |
z |
0.000 |
0.000 |
-12.040 |
|
Traceless |
| x | y | z |
x |
-0.231 |
0.000 |
0.000 |
y |
0.000 |
-5.010 |
0.000 |
z |
0.000 |
0.000 |
5.241 |
|
Polar |
3z2-r2 | 10.482 |
x2-y2 | 3.186 |
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 |
1.421 |
0.000 |
0.000 |
y |
0.000 |
4.630 |
0.000 |
z |
0.000 |
0.000 |
3.540 |
<r2> (average value of r
2) Å
2
<r2> |
45.331 |
(<r2>)1/2 |
6.733 |