Vibrational Frequencies calculated at wB97X-D/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 |
2871 |
2745 |
282.30 |
|
|
|
| 2 |
A1 |
1500 |
1434 |
55.74 |
|
|
|
| 3 |
A1 |
1219 |
1165 |
283.24 |
|
|
|
| 4 |
A1 |
456 |
436 |
39.86 |
|
|
|
| 5 |
E |
2881 |
2754 |
166.49 |
|
|
|
| 5 |
E |
2881 |
2754 |
166.11 |
|
|
|
| 6 |
E |
1502 |
1436 |
1.02 |
|
|
|
| 6 |
E |
1502 |
1436 |
1.03 |
|
|
|
| 7 |
E |
1198 |
1146 |
0.19 |
|
|
|
| 7 |
E |
1198 |
1146 |
0.19 |
|
|
|
| 8 |
E |
120 |
115 |
41.30 |
|
|
|
| 8 |
E |
120 |
115 |
41.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8724.4 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 8340.6 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 wB97X-D/cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Na |
0.585 |
|
|
|
| 2 |
O |
-0.592 |
|
|
|
| 3 |
C |
-0.053 |
|
|
|
| 4 |
H |
0.020 |
|
|
|
| 5 |
H |
0.020 |
|
|
|
| 6 |
H |
0.020 |
|
|
|
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 |
7.835 |
7.835 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-19.226 |
0.000 |
0.000 |
| y |
0.000 |
-19.226 |
0.000 |
| z |
0.000 |
0.000 |
-5.915 |
|
| Traceless |
| | x | y | z |
| x |
-6.655 |
0.000 |
0.000 |
| y |
0.000 |
-6.655 |
0.000 |
| z |
0.000 |
0.000 |
13.311 |
|
| Polar |
| 3z2-r2 | 26.622 |
| 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 |
4.327 |
0.000 |
0.000 |
| y |
0.000 |
4.326 |
-0.001 |
| z |
0.000 |
-0.001 |
5.311 |
<r2> (average value of r
2) Å
2
| <r2> |
73.517 |
| (<r2>)1/2 |
8.574 |