Vibrational Frequencies calculated at PBE1PBE/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 |
1288 |
1231 |
511.88 |
|
|
|
2 |
A1 |
959 |
916 |
93.50 |
|
|
|
3 |
A1 |
678 |
648 |
0.66 |
|
|
|
4 |
A1 |
353 |
338 |
41.90 |
|
|
|
5 |
A1 |
205 |
196 |
22.62 |
|
|
|
6 |
A2 |
116 |
111 |
0.00 |
|
|
|
7 |
B1 |
795 |
760 |
31.98 |
|
|
|
8 |
B1 |
119 |
114 |
60.06 |
|
|
|
9 |
B2 |
1591 |
1521 |
661.30 |
|
|
|
10 |
B2 |
720 |
688 |
8.86 |
|
|
|
11 |
B2 |
384 |
367 |
98.55 |
|
|
|
12 |
B2 |
360 |
344 |
11.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3784.0 cm
-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 3617.1 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 PBE1PBE/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.656 |
|
|
|
2 |
O |
-0.796 |
|
|
|
3 |
O |
-0.646 |
|
|
|
4 |
O |
-0.646 |
|
|
|
5 |
Na |
0.716 |
|
|
|
6 |
Na |
0.716 |
|
|
|
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 |
8.625 |
8.625 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.274 |
0.000 |
0.000 |
y |
0.000 |
-2.702 |
0.000 |
z |
0.000 |
0.000 |
-39.355 |
|
Traceless |
| x | y | z |
x |
-10.245 |
0.000 |
0.000 |
y |
0.000 |
32.612 |
0.000 |
z |
0.000 |
0.000 |
-22.367 |
|
Polar |
3z2-r2 | -44.734 |
x2-y2 | -28.572 |
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 |
2.828 |
0.000 |
0.000 |
y |
0.000 |
7.996 |
0.000 |
z |
0.000 |
0.000 |
5.225 |
<r2> (average value of r
2) Å
2
<r2> |
178.940 |
(<r2>)1/2 |
13.377 |