Vibrational Frequencies calculated at HSEh1PBE/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 |
2889 |
2764 |
389.72 |
|
|
|
| 2 |
A1 |
1532 |
1466 |
127.90 |
|
|
|
| 3 |
A1 |
1200 |
1148 |
274.14 |
|
|
|
| 4 |
A1 |
489 |
468 |
21.78 |
|
|
|
| 5 |
E |
2914 |
2788 |
169.82 |
|
|
|
| 5 |
E |
2914 |
2788 |
169.79 |
|
|
|
| 6 |
E |
1541 |
1474 |
3.00 |
|
|
|
| 6 |
E |
1541 |
1474 |
3.00 |
|
|
|
| 7 |
E |
1184 |
1133 |
8.23 |
|
|
|
| 7 |
E |
1184 |
1133 |
8.23 |
|
|
|
| 8 |
E |
99 |
94 |
35.14 |
|
|
|
| 8 |
E |
99 |
94 |
35.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8792.3 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 8410.7 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 HSEh1PBE/6-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Na |
0.687 |
|
|
|
| 2 |
O |
-0.816 |
|
|
|
| 3 |
C |
-0.148 |
|
|
|
| 4 |
H |
0.092 |
|
|
|
| 5 |
H |
0.092 |
|
|
|
| 6 |
H |
0.092 |
|
|
|
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 |
6.677 |
6.677 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-19.228 |
0.000 |
0.000 |
| y |
0.000 |
-19.228 |
0.000 |
| z |
0.000 |
0.000 |
-6.346 |
|
| Traceless |
| | x | y | z |
| x |
-6.441 |
0.000 |
0.000 |
| y |
0.000 |
-6.441 |
0.000 |
| z |
0.000 |
0.000 |
12.882 |
|
| Polar |
| 3z2-r2 | 25.763 |
| 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 |
3.912 |
0.000 |
0.000 |
| y |
0.000 |
3.912 |
0.000 |
| z |
0.000 |
0.000 |
7.144 |
<r2> (average value of r
2) Å
2
| <r2> |
72.771 |
| (<r2>)1/2 |
8.531 |