Vibrational Frequencies calculated at LSDA/6-31+G**
| 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 |
2785 |
2743 |
360.51 |
|
|
|
| 2 |
A1 |
1419 |
1398 |
54.94 |
|
|
|
| 3 |
A1 |
1234 |
1216 |
310.60 |
|
|
|
| 4 |
A1 |
480 |
473 |
33.81 |
|
|
|
| 5 |
E |
2805 |
2763 |
157.37 |
|
|
|
| 5 |
E |
2805 |
2763 |
157.33 |
|
|
|
| 6 |
E |
1419 |
1398 |
0.42 |
|
|
|
| 6 |
E |
1419 |
1398 |
0.42 |
|
|
|
| 7 |
E |
1131 |
1114 |
3.71 |
|
|
|
| 7 |
E |
1131 |
1114 |
3.72 |
|
|
|
| 8 |
E |
101 |
99 |
39.07 |
|
|
|
| 8 |
E |
101 |
99 |
39.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8414.3 cm
-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 8288.1 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 LSDA/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Na |
0.915 |
|
|
|
| 2 |
O |
-0.872 |
|
|
|
| 3 |
C |
-0.386 |
|
|
|
| 4 |
H |
0.114 |
|
|
|
| 5 |
H |
0.114 |
|
|
|
| 6 |
H |
0.114 |
|
|
|
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 |
7.437 |
7.437 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-19.819 |
0.000 |
0.000 |
| y |
0.000 |
-19.819 |
0.000 |
| z |
0.000 |
0.000 |
-6.899 |
|
| Traceless |
| | x | y | z |
| x |
-6.460 |
0.000 |
0.000 |
| y |
0.000 |
-6.460 |
0.000 |
| z |
0.000 |
0.000 |
12.920 |
|
| Polar |
| 3z2-r2 | 25.839 |
| 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 |
4.394 |
0.000 |
0.000 |
| y |
0.000 |
4.394 |
-0.000 |
| z |
0.000 |
-0.000 |
6.723 |
<r2> (average value of r
2) Å
2
| <r2> |
72.700 |
| (<r2>)1/2 |
8.526 |