Vibrational Frequencies calculated at B3PW91/6-311G**
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 |
1331 |
1282 |
555.86 |
|
|
|
2 |
A1 |
1002 |
965 |
103.59 |
|
|
|
3 |
A1 |
707 |
681 |
0.66 |
|
|
|
4 |
A1 |
351 |
338 |
45.14 |
|
|
|
5 |
A1 |
205 |
197 |
22.49 |
|
|
|
6 |
A2 |
114 |
110 |
0.00 |
|
|
|
7 |
B1 |
856 |
824 |
21.66 |
|
|
|
8 |
B1 |
111 |
107 |
54.21 |
|
|
|
9 |
B2 |
1598 |
1539 |
754.68 |
|
|
|
10 |
B2 |
742 |
714 |
6.42 |
|
|
|
11 |
B2 |
377 |
364 |
95.86 |
|
|
|
12 |
B2 |
371 |
358 |
19.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3882.4 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 3739.1 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 B3PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.547 |
|
|
|
2 |
O |
-0.706 |
|
|
|
3 |
O |
-0.561 |
|
|
|
4 |
O |
-0.561 |
|
|
|
5 |
Na |
0.641 |
|
|
|
6 |
Na |
0.641 |
|
|
|
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 |
8.292 |
8.292 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.062 |
0.000 |
0.000 |
y |
0.000 |
-1.949 |
0.000 |
z |
0.000 |
0.000 |
-38.123 |
|
Traceless |
| x | y | z |
x |
-11.026 |
0.000 |
0.000 |
y |
0.000 |
32.643 |
0.000 |
z |
0.000 |
0.000 |
-21.617 |
|
Polar |
3z2-r2 | -43.234 |
x2-y2 | -29.113 |
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 |
3.409 |
0.000 |
0.000 |
y |
0.000 |
7.821 |
0.000 |
z |
0.000 |
0.000 |
5.305 |
<r2> (average value of r
2) Å
2
<r2> |
177.490 |
(<r2>)1/2 |
13.323 |