Vibrational Frequencies calculated at B3LYP/3-21G*
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 |
1133 |
1090 |
2.17 |
11.43 |
0.01 |
0.01 |
2 |
A1 |
470 |
452 |
32.75 |
10.00 |
0.11 |
0.20 |
3 |
B2 |
393 |
378 |
0.60 |
10.62 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 997.9 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 960.0 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Na |
0.505 |
|
|
|
2 |
O |
-0.252 |
|
|
|
3 |
O |
-0.252 |
|
|
|
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 |
7.098 |
7.098 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.678 |
0.000 |
0.000 |
y |
0.000 |
-18.626 |
0.000 |
z |
0.000 |
0.000 |
-11.563 |
|
Traceless |
| x | y | z |
x |
-0.584 |
0.000 |
0.000 |
y |
0.000 |
-5.006 |
0.000 |
z |
0.000 |
0.000 |
5.590 |
|
Polar |
3z2-r2 | 11.179 |
x2-y2 | 2.948 |
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 |
1.555 |
0.000 |
0.000 |
y |
0.000 |
3.387 |
0.000 |
z |
0.000 |
0.000 |
2.323 |
<r2> (average value of r
2) Å
2
<r2> |
42.458 |
(<r2>)1/2 |
6.516 |