Vibrational Frequencies calculated at B3LYP/CEP-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 |
2853 |
2756 |
378.33 |
|
|
|
| 2 |
A1 |
1495 |
1444 |
108.42 |
|
|
|
| 3 |
A1 |
1174 |
1134 |
255.86 |
|
|
|
| 4 |
A1 |
419 |
404 |
32.45 |
|
|
|
| 5 |
E |
2861 |
2763 |
199.04 |
|
|
|
| 5 |
E |
2861 |
2763 |
198.99 |
|
|
|
| 6 |
E |
1483 |
1432 |
2.39 |
|
|
|
| 6 |
E |
1483 |
1432 |
2.39 |
|
|
|
| 7 |
E |
1164 |
1124 |
5.65 |
|
|
|
| 7 |
E |
1164 |
1124 |
5.65 |
|
|
|
| 8 |
E |
117 |
113 |
36.02 |
|
|
|
| 8 |
E |
117 |
113 |
36.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8596.1 cm
-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 8301.3 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 B3LYP/CEP-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Na |
0.604 |
|
|
|
| 2 |
O |
-0.550 |
|
|
|
| 3 |
C |
-0.400 |
|
|
|
| 4 |
H |
0.115 |
|
|
|
| 5 |
H |
0.115 |
|
|
|
| 6 |
H |
0.115 |
|
|
|
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 |
7.454 |
7.454 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-16.389 |
0.000 |
0.000 |
| y |
0.000 |
-16.389 |
0.000 |
| z |
0.000 |
0.000 |
-2.270 |
|
| Traceless |
| | x | y | z |
| x |
-7.059 |
0.000 |
0.000 |
| y |
0.000 |
-7.059 |
0.000 |
| z |
0.000 |
0.000 |
14.119 |
|
| Polar |
| 3z2-r2 | 28.238 |
| x2-y2 | 0.000 |
| 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 |
3.863 |
0.000 |
0.000 |
| y |
0.000 |
3.863 |
0.001 |
| z |
0.000 |
0.001 |
6.117 |
<r2> (average value of r
2) Å
2
| <r2> |
38.538 |
| (<r2>)1/2 |
6.208 |