Vibrational Frequencies calculated at B3PW91/cc-pVTZ
| 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 |
2849 |
2739 |
303.99 |
|
|
|
| 2 |
A1 |
1477 |
1421 |
57.43 |
|
|
|
| 3 |
A1 |
1204 |
1157 |
295.15 |
|
|
|
| 4 |
A1 |
454 |
436 |
39.24 |
|
|
|
| 5 |
E |
2854 |
2744 |
166.30 |
|
|
|
| 5 |
E |
2854 |
2744 |
166.24 |
|
|
|
| 6 |
E |
1481 |
1424 |
1.49 |
|
|
|
| 6 |
E |
1481 |
1424 |
1.49 |
|
|
|
| 7 |
E |
1178 |
1132 |
0.93 |
|
|
|
| 7 |
E |
1178 |
1132 |
0.93 |
|
|
|
| 8 |
E |
104 |
100 |
36.59 |
|
|
|
| 8 |
E |
104 |
100 |
36.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8607.7 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 8277.1 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/cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Na |
0.605 |
|
|
|
| 2 |
O |
-0.606 |
|
|
|
| 3 |
C |
-0.060 |
|
|
|
| 4 |
H |
0.021 |
|
|
|
| 5 |
H |
0.021 |
|
|
|
| 6 |
H |
0.021 |
|
|
|
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 |
7.792 |
7.792 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-19.272 |
0.000 |
0.000 |
| y |
0.000 |
-19.272 |
0.000 |
| z |
0.000 |
0.000 |
-6.194 |
|
| Traceless |
| | x | y | z |
| x |
-6.539 |
0.000 |
0.000 |
| y |
0.000 |
-6.539 |
0.000 |
| z |
0.000 |
0.000 |
13.078 |
|
| Polar |
| 3z2-r2 | 26.155 |
| 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 |
4.486 |
0.000 |
0.000 |
| y |
0.000 |
4.486 |
0.000 |
| z |
0.000 |
0.000 |
5.722 |
<r2> (average value of r
2) Å
2
| <r2> |
73.507 |
| (<r2>)1/2 |
8.574 |