Vibrational Frequencies calculated at mPW1PW91/aug-cc-pVDZ
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 |
1349 |
1292 |
593.39 |
|
|
|
2 |
A1 |
1014 |
972 |
84.23 |
|
|
|
3 |
A1 |
705 |
676 |
0.81 |
|
|
|
4 |
A1 |
347 |
333 |
52.59 |
|
|
|
5 |
A1 |
203 |
195 |
25.25 |
|
|
|
6 |
A2 |
113 |
108 |
0.00 |
|
|
|
7 |
B1 |
860 |
824 |
15.31 |
|
|
|
8 |
B1 |
109 |
104 |
53.88 |
|
|
|
9 |
B2 |
1587 |
1521 |
745.78 |
|
|
|
10 |
B2 |
736 |
706 |
7.08 |
|
|
|
11 |
B2 |
373 |
357 |
84.21 |
|
|
|
12 |
B2 |
366 |
350 |
31.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3881.1 cm
-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 3719.3 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 mPW1PW91/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.933 |
|
|
|
2 |
O |
-1.035 |
|
|
|
3 |
O |
-0.733 |
|
|
|
4 |
O |
-0.733 |
|
|
|
5 |
Na |
0.783 |
|
|
|
6 |
Na |
0.783 |
|
|
|
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 |
8.559 |
8.559 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.706 |
0.000 |
0.000 |
y |
0.000 |
-1.148 |
0.000 |
z |
0.000 |
0.000 |
-38.764 |
|
Traceless |
| x | y | z |
x |
-11.750 |
0.000 |
0.000 |
y |
0.000 |
34.087 |
0.000 |
z |
0.000 |
0.000 |
-22.337 |
|
Polar |
3z2-r2 | -44.674 |
x2-y2 | -30.558 |
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 |
4.452 |
0.000 |
0.000 |
y |
0.000 |
7.616 |
0.000 |
z |
0.000 |
0.000 |
6.390 |
<r2> (average value of r
2) Å
2
<r2> |
177.823 |
(<r2>)1/2 |
13.335 |