Vibrational Frequencies calculated at B1B95/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 |
1219 |
1167 |
1.53 |
8.44 |
0.43 |
0.61 |
2 |
A1 |
414 |
397 |
45.31 |
7.08 |
0.08 |
0.16 |
3 |
B2 |
374 |
358 |
2.43 |
6.36 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1003.4 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 960.3 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 B1B95/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Na |
0.576 |
|
|
|
2 |
O |
-0.288 |
|
|
|
3 |
O |
-0.288 |
|
|
|
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 |
8.030 |
8.030 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.337 |
0.000 |
0.000 |
y |
0.000 |
-18.358 |
0.000 |
z |
0.000 |
0.000 |
-10.948 |
|
Traceless |
| x | y | z |
x |
-0.684 |
0.000 |
0.000 |
y |
0.000 |
-5.215 |
0.000 |
z |
0.000 |
0.000 |
5.899 |
|
Polar |
3z2-r2 | 11.798 |
x2-y2 | 3.021 |
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 |
1.908 |
0.000 |
0.000 |
y |
0.000 |
3.800 |
0.000 |
z |
0.000 |
0.000 |
2.626 |
<r2> (average value of r
2) Å
2
<r2> |
43.150 |
(<r2>)1/2 |
6.569 |