Vibrational Frequencies calculated at B1B95/aug-cc-pVTZ
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 |
1217 |
1166 |
0.84 |
9.66 |
0.40 |
0.57 |
2 |
A1 |
420 |
403 |
52.15 |
8.71 |
0.06 |
0.12 |
3 |
B2 |
374 |
358 |
3.68 |
5.50 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1005.2 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 963.5 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 B1B95/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Na |
0.870 |
|
|
|
2 |
O |
-0.435 |
|
|
|
3 |
O |
-0.435 |
|
|
|
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 |
8.128 |
8.128 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.425 |
0.000 |
0.000 |
y |
0.000 |
-18.527 |
0.000 |
z |
0.000 |
0.000 |
-11.280 |
|
Traceless |
| x | y | z |
x |
-0.522 |
0.000 |
0.000 |
y |
0.000 |
-5.174 |
0.000 |
z |
0.000 |
0.000 |
5.696 |
|
Polar |
3z2-r2 | 11.392 |
x2-y2 | 3.102 |
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 |
2.270 |
0.000 |
0.000 |
y |
0.000 |
4.228 |
0.000 |
z |
0.000 |
0.000 |
3.071 |
<r2> (average value of r
2) Å
2
<r2> |
43.196 |
(<r2>)1/2 |
6.572 |