Vibrational Frequencies calculated at B97D3/aug-cc-pVQZ
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 |
1088 |
1088 |
3.92 |
356.69 |
0.15 |
0.26 |
2 |
A1 |
392 |
392 |
46.15 |
68.09 |
0.09 |
0.17 |
3 |
B2 |
329 |
329 |
2.21 |
82.95 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 904.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 904.3 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 B97D3/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Na |
0.608 |
|
|
|
2 |
O |
-0.304 |
|
|
|
3 |
O |
-0.304 |
|
|
|
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 |
8.089 |
8.089 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.589 |
0.000 |
0.000 |
y |
0.000 |
-18.862 |
0.000 |
z |
0.000 |
0.000 |
-11.387 |
|
Traceless |
| x | y | z |
x |
-0.465 |
0.000 |
0.000 |
y |
0.000 |
-5.374 |
0.000 |
z |
0.000 |
0.000 |
5.839 |
|
Polar |
3z2-r2 | 11.678 |
x2-y2 | 3.273 |
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 |
2.638 |
0.000 |
0.000 |
y |
0.000 |
5.475 |
0.000 |
z |
0.000 |
0.000 |
4.155 |
<r2> (average value of r
2) Å
2
<r2> |
44.727 |
(<r2>)1/2 |
6.688 |