Vibrational Frequencies calculated at B3PW91/6-31G*
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 |
1356 |
1297 |
543.95 |
|
|
|
2 |
A1 |
1011 |
967 |
89.97 |
|
|
|
3 |
A1 |
703 |
673 |
1.41 |
|
|
|
4 |
A1 |
352 |
337 |
41.89 |
|
|
|
5 |
A1 |
210 |
201 |
21.60 |
|
|
|
6 |
A2 |
112 |
108 |
0.00 |
|
|
|
7 |
B1 |
848 |
811 |
22.21 |
|
|
|
8 |
B1 |
104 |
99 |
51.80 |
|
|
|
9 |
B2 |
1622 |
1552 |
731.80 |
|
|
|
10 |
B2 |
742 |
710 |
6.03 |
|
|
|
11 |
B2 |
383 |
366 |
59.94 |
|
|
|
12 |
B2 |
374 |
358 |
54.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3908.1 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 3738.9 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 B3PW91/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.842 |
|
|
|
2 |
O |
-0.735 |
|
|
|
3 |
O |
-0.654 |
|
|
|
4 |
O |
-0.654 |
|
|
|
5 |
Na |
0.601 |
|
|
|
6 |
Na |
0.601 |
|
|
|
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 |
8.156 |
8.156 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.026 |
0.000 |
0.000 |
y |
0.000 |
-2.303 |
0.000 |
z |
0.000 |
0.000 |
-37.820 |
|
Traceless |
| x | y | z |
x |
-10.964 |
0.000 |
0.000 |
y |
0.000 |
32.120 |
0.000 |
z |
0.000 |
0.000 |
-21.155 |
|
Polar |
3z2-r2 | -42.311 |
x2-y2 | -28.722 |
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 |
3.445 |
0.000 |
0.000 |
y |
0.000 |
8.058 |
0.000 |
z |
0.000 |
0.000 |
5.415 |
<r2> (average value of r
2) Å
2
<r2> |
176.372 |
(<r2>)1/2 |
13.281 |